From 23cee28aa7d4960fa2d4647474353c9c271cb8ae Mon Sep 17 00:00:00 2001 From: Patrick Huck Date: Thu, 19 Sep 2024 11:10:20 -0700 Subject: [PATCH 1/4] Revert "Merge pull request #926 from espottesmith/query_restructure" This reverts commit 69adac598d0cc20638ab5408f7dade15fb0c3832, reversing changes made to 7ded807b331536c0330f7c56df0454e588f94a93. --- .gitignore | 2 +- .../routes/molecules/association/resources.py | 6 +- .../routes/molecules/bonds/query_operators.py | 12 +- .../api/routes/molecules/bonds/resources.py | 4 +- .../molecules/electric/query_operators.py | 110 - .../routes/molecules/electric/resources.py | 64 - .../metal_binding/query_operators.py | 60 +- .../molecules/metal_binding/resources.py | 4 +- .../molecules/molecules/query_operators.py | 50 +- .../routes/molecules/molecules/resources.py | 6 +- .../molecules/orbitals/query_operators.py | 486 ++ .../routes/molecules/orbitals/resources.py | 14 +- .../molecules/partial_charges/resources.py | 4 +- .../molecules/partial_spins/resources.py | 4 +- .../routes/molecules/redox/query_operators.py | 12 +- .../api/routes/molecules/redox/resources.py | 4 +- .../api/routes/molecules/summary/resources.py | 8 +- .../routes/molecules/tasks/query_operators.py | 1 - .../api/routes/molecules/tasks/resources.py | 2 + .../emmet/api/routes/molecules/tasks/utils.py | 55 - .../molecules/thermo/query_operators.py | 2 +- .../api/routes/molecules/thermo/resources.py | 4 +- .../routes/molecules/vibrations/resources.py | 4 +- emmet-api/molecule_resources.py | 8 - .../molecules/bonds/test_query_operators.py | 4 +- .../tests/molecules/electric/__init__.py | 0 .../electric/test_query_operators.py | 44 - .../metal_binding/test_query_operators.py | 72 +- .../molecules/test_query_operators.py | 40 +- .../molecules/orbitals}/__init__.py | 0 .../orbitals/test_query_operators.py | 242 + .../molecules/redox/test_query_operators.py | 16 +- .../molecules/tasks/test_query_operators.py | 31 +- .../emmet/builders/molecules/atomic.py | 94 +- .../emmet/builders/molecules/bonds.py | 48 +- .../emmet/builders/molecules/electric.py | 282 -- .../emmet/builders/molecules/metal_binding.py | 41 +- .../emmet/builders/molecules/orbitals.py | 46 +- .../emmet/builders/molecules/redox.py | 54 +- .../emmet/builders/molecules/summary.py | 57 +- .../emmet/builders/molecules/thermo.py | 46 +- .../emmet/builders/molecules/trajectory.py | 525 -- .../emmet/builders/molecules/vibration.py | 46 +- .../emmet/builders/qchem/molecules.py | 36 +- .../tests/molecules/test_electric.py | 39 - .../tests/molecules/test_orbitals.py | 31 - .../tests/molecules/test_summary.py | 120 +- .../tests/molecules/test_trajectory.py | 50 - emmet-core/emmet/core/molecules/electric.py | 188 - emmet-core/emmet/core/molecules/orbitals.py | 459 +- emmet-core/emmet/core/molecules/summary.py | 679 ++- emmet-core/emmet/core/molecules/trajectory.py | 506 -- emmet-core/emmet/core/molecules/vibration.py | 60 +- .../emmet/core/qchem/calc_types/calc_types.py | 1 - .../emmet/core/qchem/calc_types/enums.py | 4406 ----------------- emmet-core/emmet/core/qchem/molecule.py | 23 +- emmet-core/emmet/core/qchem/task.py | 27 - emmet-core/emmet/core/structure.py | 15 - emmet-core/tests/molecules/test_atomic.py | 3 - emmet-core/tests/molecules/test_electric.py | 71 - emmet-core/tests/molecules/test_orbitals.py | 35 - emmet-core/tests/molecules/test_summary.py | 23 +- emmet-core/tests/molecules/test_trajectory.py | 105 - emmet-core/tests/molecules/test_vibration.py | 26 +- emmet-core/tests/qchem/test_molecules.py | 2 - test_files/closed_shell_with3c.json.gz | Bin 262412 -> 0 bytes .../force_trajectory/ffopt_calc.json.gz | Bin 57102 -> 0 bytes .../force_trajectory/force_calc.json.gz | Bin 51468 -> 0 bytes .../force_trajectory/force_traj_tasks.json.gz | Bin 1976498 -> 0 bytes test_files/multipole_builder.json.gz | Bin 114354 -> 0 bytes test_files/multipole_docs.json.gz | Bin 125808 -> 0 bytes test_files/new_orbital_buildtasks.json.gz | Bin 817219 -> 0 bytes test_files/open_shell_with3c.json.gz | Bin 974201 -> 0 bytes test_files/raman_task.json.gz | Bin 32939 -> 0 bytes 74 files changed, 1520 insertions(+), 7999 deletions(-) delete mode 100644 emmet-api/emmet/api/routes/molecules/electric/query_operators.py delete mode 100644 emmet-api/emmet/api/routes/molecules/electric/resources.py create mode 100644 emmet-api/emmet/api/routes/molecules/orbitals/query_operators.py delete mode 100644 emmet-api/tests/molecules/electric/__init__.py delete mode 100644 emmet-api/tests/molecules/electric/test_query_operators.py rename emmet-api/{emmet/api/routes/molecules/electric => tests/molecules/orbitals}/__init__.py (100%) create mode 100644 emmet-api/tests/molecules/orbitals/test_query_operators.py delete mode 100644 emmet-builders/emmet/builders/molecules/electric.py delete mode 100644 emmet-builders/emmet/builders/molecules/trajectory.py delete mode 100644 emmet-builders/tests/molecules/test_electric.py delete mode 100644 emmet-builders/tests/molecules/test_trajectory.py delete mode 100644 emmet-core/emmet/core/molecules/electric.py delete mode 100644 emmet-core/emmet/core/molecules/trajectory.py delete mode 100644 emmet-core/emmet/core/qchem/calc_types/enums.py delete mode 100644 emmet-core/tests/molecules/test_electric.py delete mode 100644 emmet-core/tests/molecules/test_trajectory.py delete mode 100644 test_files/closed_shell_with3c.json.gz delete mode 100644 test_files/force_trajectory/ffopt_calc.json.gz delete mode 100644 test_files/force_trajectory/force_calc.json.gz delete mode 100644 test_files/force_trajectory/force_traj_tasks.json.gz delete mode 100644 test_files/multipole_builder.json.gz delete mode 100644 test_files/multipole_docs.json.gz delete mode 100644 test_files/new_orbital_buildtasks.json.gz delete mode 100644 test_files/open_shell_with3c.json.gz delete mode 100644 test_files/raman_task.json.gz diff --git a/.gitignore b/.gitignore index 0ea8ed6e9f..f94422f9d4 100644 --- a/.gitignore +++ b/.gitignore @@ -117,6 +117,6 @@ emmet/scripts/token.json Error_Record -# Emmet autogenerated enums +# emmet autogenerated enums # emmet-core/emmet/core/vasp/calc_types/enums.py # emmet-core/emmet/core/qchem/calc_types/enums.py diff --git a/emmet-api/emmet/api/routes/molecules/association/resources.py b/emmet-api/emmet/api/routes/molecules/association/resources.py index 61191383d9..3a1a59095f 100644 --- a/emmet-api/emmet/api/routes/molecules/association/resources.py +++ b/emmet-api/emmet/api/routes/molecules/association/resources.py @@ -14,7 +14,7 @@ from emmet.api.routes.molecules.molecules.query_operators import ( FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, DeprecationQuery, MultiTaskIDQuery, @@ -22,7 +22,6 @@ FindMoleculeQuery, CalcMethodQuery, HashQuery, - StringRepQuery, ) from emmet.api.core.global_header import GlobalHeaderProcessor @@ -53,12 +52,11 @@ def mol_assoc_resource(assoc_store): MultiMPculeIDQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), ChargeSpinQuery(), MultiTaskIDQuery(), CalcMethodQuery(), HashQuery(), - StringRepQuery(), DeprecationQuery(), NumericQuery(model=MoleculeDoc), PaginationQuery(), diff --git a/emmet-api/emmet/api/routes/molecules/bonds/query_operators.py b/emmet-api/emmet/api/routes/molecules/bonds/query_operators.py index ac559395d4..9780614aff 100644 --- a/emmet-api/emmet/api/routes/molecules/bonds/query_operators.py +++ b/emmet-api/emmet/api/routes/molecules/bonds/query_operators.py @@ -14,11 +14,11 @@ def query( bond_type: Optional[str] = Query( None, description="Bond type of interest; e.g. C-O for carbon-oxygen bonds." ), - bond_length_max: Optional[float] = Query( + max_bond_length: Optional[float] = Query( None, description="Maximum value for the bond lengths in the molecule.", ), - bond_length_min: Optional[float] = Query( + min_bond_length: Optional[float] = Query( None, description="Minimum value for the bond lengths in the molecule.", ), @@ -39,10 +39,10 @@ def query( key: dict() # type: ignore } # type: ignore - if bond_length_max is not None: - crit[key]["$lte"] = bond_length_max - if bond_length_min is not None: - crit[key]["$gte"] = bond_length_min + if max_bond_length is not None: + crit[key]["$lte"] = max_bond_length + if min_bond_length is not None: + crit[key]["$gte"] = min_bond_length # If no max or min, just make sure bond type exists if len(crit[key]) == 0: diff --git a/emmet-api/emmet/api/routes/molecules/bonds/resources.py b/emmet-api/emmet/api/routes/molecules/bonds/resources.py index 35f62a1f53..dfd0343d7c 100644 --- a/emmet-api/emmet/api/routes/molecules/bonds/resources.py +++ b/emmet-api/emmet/api/routes/molecules/bonds/resources.py @@ -11,7 +11,7 @@ ExactCalcMethodQuery, FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, ) from emmet.api.routes.molecules.utils import MethodQuery, MultiPropertyIDQuery @@ -28,7 +28,7 @@ def bonding_resource(bonds_store): ExactCalcMethodQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), ChargeSpinQuery(), MethodQuery(), MultiPropertyIDQuery(), diff --git a/emmet-api/emmet/api/routes/molecules/electric/query_operators.py b/emmet-api/emmet/api/routes/molecules/electric/query_operators.py deleted file mode 100644 index 7dd845c91d..0000000000 --- a/emmet-api/emmet/api/routes/molecules/electric/query_operators.py +++ /dev/null @@ -1,110 +0,0 @@ -from typing import Any, Literal, Optional, Dict -from fastapi import Query -from maggma.api.query_operator import QueryOperator -from maggma.api.utils import STORE_PARAMS - - -allowed_components = { - "dipole": {"X", "Y", "Z"}, - "resp_dipole": {"X", "Y", "Z"}, - "quadrupole": {"XX", "XY", "YY", "XZ", "YZ", "ZZ"}, - "octopole": {"XXX", "XXY", "XYY", "YYY", "XXZ", "XYZ", "YYZ", "XZZ", "YZZ", "ZZZ"}, - "hexadecapole": { - "XXXX", - "XXXY", - "XXYY", - "XYYY", - "YYYY", - "XXXZ", - "XXYZ", - "XYYZ", - "YYYZ", - "XXZZ", - "XYZZ", - "YYZZ", - "XZZZ", - "YZZZ", - "ZZZZ", - }, -} - - -class MultipoleMomentComponentQuery(QueryOperator): - """ - Method to generate a query on components of electric multipole moments. - """ - - def query( - self, - moment_type: Optional[ - Literal["dipole", "resp_dipole", "quadrupole", "octopole", "hexadecapole"] - ] = Query( - None, - description=( - "Type of multipole moment. Allowed values: 'dipole', 'resp_dipole', 'quadrupole', 'octopole', and " - "'hexadecapole'" - ), - ), - component: Optional[str] = Query( - None, - description="Component to query on, i.e. 'X', 'Y', or 'Z' for dipole moments", - ), - component_value_min: Optional[float] = Query( - None, description="Minimum value for the multipole moment component" - ), - component_value_max: Optional[float] = Query( - None, description="Maximum value for the multipole moment component" - ), - ) -> STORE_PARAMS: - self.moment_type = moment_type - self.component = component - self.min_value = component_value_min - self.max_value = component_value_max - - if self.moment_type is None or self.component is None: - return {"criteria": dict()} - - allowed = allowed_components[self.moment_type] - - if self.component not in allowed: - raise ValueError( - f"Improper component! Allowed components for {self.moment_type} are {allowed}!" - ) - - key_prefix = self.moment_type + "_moment" - - if self.moment_type in ["dipole", "resp_dipole"]: - mapping = {"X": "0", "Y": "1", "Z": "2"} - key_suffix = mapping[self.component] - else: - key_suffix = self.component - - key = key_prefix + "." + key_suffix - - crit: Dict[str, Any] = {key: dict()} # type: ignore - - if self.min_value is not None and isinstance(self.min_value, float): - crit[key]["$gte"] = self.min_value - if self.max_value is not None and isinstance(self.max_value, float): - crit[key]["$lte"] = self.max_value - - if not isinstance(self.min_value, float) and not isinstance( - self.max_value, float - ): - crit[key]["$exists"] = True - - return {"criteria": crit} - - def ensure_indexes(self): - # Right now, indexing on all sub-fields of all electric multipole moments - # TODO: is this necessary? Is this the best way to do this? - indexes = list() - for dp in ["dipole_moment", "resp_dipole_moment"]: - for index in range(3): - indexes.append((f"{dp}.{index}", False)) - - for mp in ["quadrupole", "octopole", "hexadecapole"]: - for valid_key in allowed_components[mp]: - indexes.append((f"{mp}_moment.{valid_key}", False)) - - return indexes diff --git a/emmet-api/emmet/api/routes/molecules/electric/resources.py b/emmet-api/emmet/api/routes/molecules/electric/resources.py deleted file mode 100644 index 2ad9d804bd..0000000000 --- a/emmet-api/emmet/api/routes/molecules/electric/resources.py +++ /dev/null @@ -1,64 +0,0 @@ -from maggma.api.resource import ReadOnlyResource -from emmet.core.molecules.electric import ElectricMultipoleDoc - -from maggma.api.query_operator import ( - PaginationQuery, - SparseFieldsQuery, - NumericQuery, -) - -from emmet.api.routes.molecules.electric.query_operators import ( - MultipoleMomentComponentQuery, -) -from emmet.api.routes.molecules.molecules.query_operators import ( - MultiMPculeIDQuery, - ExactCalcMethodQuery, - FormulaQuery, - ChemsysQuery, - CompositionElementsQuery, - ChargeSpinQuery, -) -from emmet.api.routes.molecules.utils import MultiPropertyIDQuery -from emmet.api.core.settings import MAPISettings -from emmet.api.core.global_header import GlobalHeaderProcessor - - -def electric_multipole_resource(multipole_store): - resource = ReadOnlyResource( - multipole_store, - ElectricMultipoleDoc, - query_operators=[ - MultiMPculeIDQuery(), - ExactCalcMethodQuery(), - FormulaQuery(), - ChemsysQuery(), - CompositionElementsQuery(), - ChargeSpinQuery(), - MultiPropertyIDQuery(), - MultipoleMomentComponentQuery(), - PaginationQuery(), - NumericQuery( - model=ElectricMultipoleDoc, - fields=[ - "total_dipole", - "resp_total_dipole", - ], - ), - SparseFieldsQuery( - ElectricMultipoleDoc, - default_fields=[ - "molecule_id", - "property_id", - "solvent", - "last_updated", - ], - ), - ], - header_processor=GlobalHeaderProcessor(), - tags=["Molecules Electric Dipoles and Multipoles"], - sub_path="/multipoles/", - disable_validation=True, - timeout=MAPISettings().TIMEOUT, - ) - - return resource diff --git a/emmet-api/emmet/api/routes/molecules/metal_binding/query_operators.py b/emmet-api/emmet/api/routes/molecules/metal_binding/query_operators.py index dc1f0973ed..d48f274a99 100644 --- a/emmet-api/emmet/api/routes/molecules/metal_binding/query_operators.py +++ b/emmet-api/emmet/api/routes/molecules/metal_binding/query_operators.py @@ -15,64 +15,64 @@ def query( None, description="Element symbol for coordinated metal, e.g. 'Li' for lithium or 'Mg' for magnesium", ), - metal_partial_charge_min: Optional[float] = Query( + min_metal_partial_charge: Optional[float] = Query( None, description="Minimum metal partial charge." ), - metal_partial_charge_max: Optional[float] = Query( + max_metal_partial_charge: Optional[float] = Query( None, description="Maximum metal partial charge." ), - metal_partial_spin_min: Optional[float] = Query( + min_metal_partial_spin: Optional[float] = Query( None, description="Minimum metal partial spin (only meaningful for open-shell systems).", ), - metal_partial_spin_max: Optional[float] = Query( + max_metal_partial_spin: Optional[float] = Query( None, description="Maximum metal partial spin (only meaningful for open-shell systems).", ), - metal_assigned_charge_min: Optional[float] = Query( + min_metal_assigned_charge: Optional[float] = Query( None, description="Minimum charge of the metal, determined by analyzing partial charges/spins.", ), - metal_assigned_charge_max: Optional[float] = Query( + max_metal_assigned_charge: Optional[float] = Query( None, description="Maximum charge of the metal, determined by analyzing partial charges/spins.", ), - metal_assigned_spin_min: Optional[Union[int, float]] = Query( + min_metal_assigned_spin: Optional[Union[int, float]] = Query( None, description="Minimum spin multiplicity of the metal, determined by analyzing partial spins.", ), - metal_assigned_spin_max: Optional[Union[int, float]] = Query( + max_metal_assigned_spin: Optional[Union[int, float]] = Query( None, description="Maximum spin multiplicity of the metal, determined by analyzing partial spins.", ), - number_coordinate_bonds_min: Optional[int] = Query( + min_number_coordinate_bonds: Optional[int] = Query( None, description="Minimum number of atoms coordinated to the metal." ), - number_coordinate_bonds_max: Optional[int] = Query( + max_number_coordinate_bonds: Optional[int] = Query( None, description="Maximum number of atoms coordinated to the metal." ), - binding_energy_min: Optional[float] = Query( + min_binding_energy: Optional[float] = Query( None, description="Minimum binding electronic energy (units: eV)" ), - binding_energy_max: Optional[float] = Query( + max_binding_energy: Optional[float] = Query( None, description="Maximum binding electronic energy (units: eV)" ), - binding_enthalpy_min: Optional[float] = Query( + min_binding_enthalpy: Optional[float] = Query( None, description="Minimum binding enthalpy (units: eV)" ), - binding_enthalpy_max: Optional[float] = Query( + max_binding_enthalpy: Optional[float] = Query( None, description="Maximum binding enthalpy (units: eV)" ), - binding_entropy_min: Optional[float] = Query( + min_binding_entropy: Optional[float] = Query( None, description="Minimum binding entropy (units: eV/K)" ), - binding_entropy_max: Optional[float] = Query( + max_binding_entropy: Optional[float] = Query( None, description="Maximum binding entropy (units: eV/K)" ), - binding_free_energy_min: Optional[float] = Query( + min_binding_free_energy: Optional[float] = Query( None, description="Minimum binding free energy (units: eV)" ), - binding_free_energy_max: Optional[float] = Query( + max_binding_free_energy: Optional[float] = Query( None, description="Maximum binding free energy (units: eV)" ), ) -> STORE_PARAMS: @@ -83,23 +83,23 @@ def query( d = { "metal_partial_charge": [ - metal_partial_charge_min, - metal_partial_charge_max, + min_metal_partial_charge, + max_metal_partial_charge, ], - "metal_partial_spin": [metal_partial_spin_min, metal_partial_spin_max], + "metal_partial_spin": [min_metal_partial_spin, max_metal_partial_spin], "metal_assigned_charge": [ - metal_assigned_charge_min, - metal_assigned_charge_max, + min_metal_assigned_charge, + max_metal_assigned_charge, ], - "metal_assigned_spin": [metal_assigned_spin_min, metal_assigned_spin_max], + "metal_assigned_spin": [min_metal_assigned_spin, max_metal_assigned_spin], "number_coordinate_bonds": [ - number_coordinate_bonds_min, - number_coordinate_bonds_max, + min_number_coordinate_bonds, + max_number_coordinate_bonds, ], - "binding_energy": [binding_energy_min, binding_energy_max], - "binding_enthalpy": [binding_enthalpy_min, binding_enthalpy_max], - "binding_entropy": [binding_entropy_min, binding_entropy_max], - "binding_free_energy": [binding_free_energy_min, binding_free_energy_max], + "binding_energy": [min_binding_energy, max_binding_energy], + "binding_enthalpy": [min_binding_enthalpy, max_binding_enthalpy], + "binding_entropy": [min_binding_entropy, max_binding_entropy], + "binding_free_energy": [min_binding_free_energy, max_binding_free_energy], } for entry in d: diff --git a/emmet-api/emmet/api/routes/molecules/metal_binding/resources.py b/emmet-api/emmet/api/routes/molecules/metal_binding/resources.py index f9364af142..50efb6f396 100644 --- a/emmet-api/emmet/api/routes/molecules/metal_binding/resources.py +++ b/emmet-api/emmet/api/routes/molecules/metal_binding/resources.py @@ -8,7 +8,7 @@ ExactCalcMethodQuery, FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, ) from emmet.api.routes.molecules.metal_binding.query_operators import BindingDataQuery @@ -26,7 +26,7 @@ def metal_binding_resource(metal_binding_store): ExactCalcMethodQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), ChargeSpinQuery(), MethodQuery(), BindingDataQuery(), diff --git a/emmet-api/emmet/api/routes/molecules/molecules/query_operators.py b/emmet-api/emmet/api/routes/molecules/molecules/query_operators.py index c42ed63004..c5f98cbed3 100644 --- a/emmet-api/emmet/api/routes/molecules/molecules/query_operators.py +++ b/emmet-api/emmet/api/routes/molecules/molecules/query_operators.py @@ -74,9 +74,9 @@ def ensure_indexes(self): # pragma: no cover return [(key, False) for key in keys] -class CompositionElementsQuery(QueryOperator): +class ElementsQuery(QueryOperator): """ - Factory method to generate a dependency for querying by elements present in a composition. + Factory method to generate a dependency for querying by element data """ def query( @@ -90,7 +90,10 @@ def query( description="Query by excluded elements in the material composition as a comma-separated list", ), ) -> STORE_PARAMS: - crit = dict() # type: dict + crit = {} # type: dict + + if elements or exclude_elements: + crit["elements"] = {} if elements: try: @@ -101,8 +104,7 @@ def query( detail="Please provide a comma-seperated list of elements", ) - for el in element_list: - crit[f"composition.{str(el)}"] = {"$exists": True} + crit["elements"]["$all"] = [str(el) for el in element_list] if exclude_elements: try: @@ -114,14 +116,12 @@ def query( status_code=400, detail="Please provide a comma-seperated list of elements", ) - - for el in element_list: - crit[f"composition.{str(el)}"] = {"$exists": False} + crit["elements"]["$nin"] = [str(el) for el in element_list] return {"criteria": crit} def ensure_indexes(self): # pragma: no cover - return [("composition.$**", False)] + return [("elements", False)] class ChargeSpinQuery(QueryOperator): @@ -465,35 +465,3 @@ def query( def ensure_indexes(self): # pragma: no cover return [("species_hash", False), ("coord_hash", False)] - - -class StringRepQuery(QueryOperator): - """ - Method to generate a query based on molecular string representations, - such as international chemical identifier (InChI) strings. - """ - - def query( - self, - inchi: Optional[str] = Query( - None, - description="International chemical identifier (InChI) string for this molecule", - ), - inchi_key: Optional[str] = Query( - None, description="Hash of the InChI, also known as the InChI-key" - ), - ): - crit = dict() - - self.inchi = inchi - self.inchi_key = inchi_key - - if self.inchi is not None and isinstance(self.inchi, str): - crit.update({"inchi": self.inchi}) - if self.inchi_key is not None and isinstance(self.inchi_key, str): - crit.update({"inchi_key": self.inchi_key}) - - return {"criteria": crit} - - def ensure_indexes(self): # pragma: no cover - return [("inchi", False), ("inchi_key", False)] diff --git a/emmet-api/emmet/api/routes/molecules/molecules/resources.py b/emmet-api/emmet/api/routes/molecules/molecules/resources.py index fb4986115e..3acedeecb1 100644 --- a/emmet-api/emmet/api/routes/molecules/molecules/resources.py +++ b/emmet-api/emmet/api/routes/molecules/molecules/resources.py @@ -14,7 +14,7 @@ from emmet.api.routes.molecules.molecules.query_operators import ( FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, DeprecationQuery, MultiTaskIDQuery, @@ -22,7 +22,6 @@ FindMoleculeQuery, CalcMethodQuery, HashQuery, - StringRepQuery, ) from emmet.api.core.global_header import GlobalHeaderProcessor @@ -53,12 +52,11 @@ def molecules_resource(molecules_store): MultiMPculeIDQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), ChargeSpinQuery(), MultiTaskIDQuery(), CalcMethodQuery(), HashQuery(), - StringRepQuery(), DeprecationQuery(), NumericQuery(model=MoleculeDoc), PaginationQuery(), diff --git a/emmet-api/emmet/api/routes/molecules/orbitals/query_operators.py b/emmet-api/emmet/api/routes/molecules/orbitals/query_operators.py new file mode 100644 index 0000000000..10f782efb4 --- /dev/null +++ b/emmet-api/emmet/api/routes/molecules/orbitals/query_operators.py @@ -0,0 +1,486 @@ +from typing import Any, Optional, Dict +from fastapi import Query +from maggma.api.query_operator import QueryOperator +from maggma.api.utils import STORE_PARAMS + + +class NBOPopulationQuery(QueryOperator): + """ + Method to generate a query on NBO natural population data. + """ + + def query( + self, + electron_type_population: Optional[str] = Query( + None, + description="Should alpha ('alpha'), beta ('beta'), or all electrons be considered (None; default)?", + ), + min_core_electrons: Optional[float] = Query( + None, + description="Minimum number of core electrons in an atom in this molecule.", + ), + max_core_electrons: Optional[float] = Query( + None, + description="Maximum number of core electrons in an atom in this molecule.", + ), + min_valence_electrons: Optional[float] = Query( + None, + description="Minimum number of valence electrons in an atom in this molecule.", + ), + max_valence_electrons: Optional[float] = Query( + None, + description="Maximum number of valence electrons in an atom in this molecule.", + ), + min_rydberg_electrons: Optional[float] = Query( + None, + description="Minimum number of Rydberg electrons in an atom in this molecule.", + ), + max_rydberg_electrons: Optional[float] = Query( + None, + description="Maximum number of Rydberg electrons in an atom in this molecule.", + ), + min_total_electrons: Optional[float] = Query( + None, description="Minimum number of electrons in an atom in this molecule." + ), + max_total_electrons: Optional[float] = Query( + None, description="Maximum number of electrons in an atom in this molecule." + ), + ) -> STORE_PARAMS: + crit: Dict[str, Any] = dict() # type: ignore + + d = { + "core_electrons": [min_core_electrons, max_core_electrons], + "valence_electrons": [min_valence_electrons, max_valence_electrons], + "rydberg_electrons": [min_rydberg_electrons, max_rydberg_electrons], + "total_electrons": [min_total_electrons, max_total_electrons], + } + + if electron_type_population is None: + prefix = "nbo_population." + else: + try: + if electron_type_population.lower() == "alpha": + prefix = "alpha_population." + elif electron_type_population.lower() == "beta": + prefix = "beta_population." + else: + raise ValueError( + "electron_type must be 'alpha' or 'beta' (open-shell), or None (closed-shell)!" + ) + except AttributeError: + raise ValueError( + "electron_type must be 'alpha' or 'beta' (open-shell), or None (closed-shell)!" + ) + + for entry in d: + key = prefix + entry + if d[entry][0] is not None or d[entry][1] is not None: + crit[key] = dict() + + if d[entry][0] is not None: + crit[key]["$gte"] = d[entry][0] + + if d[entry][1] is not None: + crit[key]["$lte"] = d[entry][1] + + return {"criteria": crit} + + def ensure_indexes(self): # pragma: no cover + return [ + ("open_shell", False), + ("nbo_population.core_electrons", False), + ("nbo_population.valence_electrons", False), + ("nbo_population.rydberg_electrons", False), + ("nbo_population.total_electrons", False), + ("alpha_population.core_electrons", False), + ("alpha_population.valence_electrons", False), + ("alpha_population.rydberg_electrons", False), + ("alpha_population.total_electrons", False), + ("beta_population.core_electrons", False), + ("beta_population.valence_electrons", False), + ("beta_population.rydberg_electrons", False), + ("beta_population.total_electrons", False), + ] + + +class NBOLonePairQuery(QueryOperator): + """ + Method to generate a query on NBO lone pair data. + """ + + def query( + self, + electron_type_lp: Optional[str] = Query( + None, + description="Should alpha ('alpha'), beta ('beta'), or all electrons be considered (None; default)?", + ), + lp_type: Optional[str] = Query( + None, + description="Type of orbital - 'LP' for 'lone pair' or 'LV' for 'lone vacant'", + ), + min_s_character: Optional[float] = Query( + None, + description="Minimum percentage of the lone pair constituted by s atomic orbitals.", + ), + max_s_character: Optional[float] = Query( + None, + description="Maximum percentage of the lone pair constituted by s atomic orbitals.", + ), + min_p_character: Optional[float] = Query( + None, + description="Minimum percentage of the lone pair constituted by p atomic orbitals.", + ), + max_p_character: Optional[float] = Query( + None, + description="Maximum percentage of the lone pair constituted by p atomic orbitals.", + ), + min_d_character: Optional[float] = Query( + None, + description="Minimum percentage of the lone pair constituted by d atomic orbitals.", + ), + max_d_character: Optional[float] = Query( + None, + description="Maximum percentage of the lone pair constituted by d atomic orbitals.", + ), + min_f_character: Optional[float] = Query( + None, + description="Minimum percentage of the lone pair constituted by f atomic orbitals.", + ), + max_f_character: Optional[float] = Query( + None, + description="Maximum percentage of the lone pair constituted by f atomic orbitals.", + ), + min_lp_occupancy: Optional[float] = Query( + None, description="Minimum number of electrons in the lone pair." + ), + max_lp_occupancy: Optional[float] = Query( + None, description="Maximum number of electrons in the lone pair." + ), + ) -> STORE_PARAMS: + crit: Dict[str, Any] = dict() # type: ignore + + d = { + "s_character": [min_s_character, max_s_character], + "p_character": [min_p_character, max_p_character], + "d_character": [min_d_character, max_d_character], + "f_character": [min_f_character, max_f_character], + "occupancy": [min_lp_occupancy, max_lp_occupancy], + } + + if electron_type_lp is None: + prefix = "nbo_lone_pairs." + else: + try: + if electron_type_lp.lower() == "alpha": + prefix = "alpha_lone_pairs." + elif electron_type_lp.lower() == "beta": + prefix = "beta_lone_pairs." + else: + raise ValueError( + "electron_type must be 'alpha' or 'beta' (open-shell), or None (closed-shell)!" + ) + except AttributeError: + raise ValueError( + "electron_type must be 'alpha' or 'beta' (open-shell), or None (closed-shell)!" + ) + + for entry in d: + key = prefix + entry + if d[entry][0] is not None or d[entry][1] is not None: + crit[key] = dict() + + if d[entry][0] is not None: + crit[key]["$gte"] = d[entry][0] + + if d[entry][1] is not None: + crit[key]["$lte"] = d[entry][1] + + if lp_type is not None: + crit[prefix + "type_code"] = lp_type + + return {"criteria": crit} + + def ensure_indexes(self): + prefixes = ["nbo_lone_pairs.", "alpha_lone_pairs.", "beta_lone_pairs."] + keys = [ + "s_character", + "p_character", + "d_character", + "f_character", + "occupancy", + "type_code", + ] + indices = list() + for p in prefixes: + for k in keys: + indices.append((p + k, False)) + return indices + + +class NBOBondQuery(QueryOperator): + """ + Method to generate a query on NBO bond data. + """ + + def query( + self, + electron_type_bond: Optional[str] = Query( + None, + description="Should alpha ('alpha'), beta ('beta'), or all electrons be considered (None; default)?", + ), + bond_type: Optional[str] = Query( + None, + description="Type of orbital, e.g. 'BD' for bonding or 'BD*' for antibonding", + ), + min_s_character_atom1: Optional[float] = Query( + None, + description="Minimum percentage of the bond constituted by s atomic orbitals on the first atom.", + ), + max_s_character_atom1: Optional[float] = Query( + None, + description="Maximum percentage of the bond constituted by s atomic orbitals on the first atom.", + ), + min_s_character_atom2: Optional[float] = Query( + None, + description="Minimum percentage of the bond constituted by s atomic orbitals on the second atom.", + ), + max_s_character_atom2: Optional[float] = Query( + None, + description="Maximum percentage of the bond constituted by s atomic orbitals on the second atom.", + ), + min_p_character_atom1: Optional[float] = Query( + None, + description="Minimum percentage of the bond constituted by p atomic orbitals on the first atom.", + ), + max_p_character_atom1: Optional[float] = Query( + None, + description="Maximum percentage of the bond constituted by p atomic orbitals on the first atom.", + ), + min_p_character_atom2: Optional[float] = Query( + None, + description="Minimum percentage of the bond constituted by p atomic orbitals on the second atom.", + ), + max_p_character_atom2: Optional[float] = Query( + None, + description="Maximum percentage of the bond constituted by p atomic orbitals on the second atom.", + ), + min_d_character_atom1: Optional[float] = Query( + None, + description="Minimum percentage of the bond constituted by d atomic orbitals on the first atom.", + ), + max_d_character_atom1: Optional[float] = Query( + None, + description="Maximum percentage of the bond constituted by d atomic orbitals on the first atom.", + ), + min_d_character_atom2: Optional[float] = Query( + None, + description="Minimum percentage of the bond constituted by d atomic orbitals on the second atom.", + ), + max_d_character_atom2: Optional[float] = Query( + None, + description="Maximum percentage of the bond constituted by d atomic orbitals on the second atom.", + ), + min_f_character_atom1: Optional[float] = Query( + None, + description="Minimum percentage of the bond constituted by f atomic orbitals on the first atom.", + ), + max_f_character_atom1: Optional[float] = Query( + None, + description="Maximum percentage of the bond constituted by f atomic orbitals on the first atom.", + ), + min_f_character_atom2: Optional[float] = Query( + None, + description="Minimum percentage of the bond constituted by f atomic orbitals on the second atom.", + ), + max_f_character_atom2: Optional[float] = Query( + None, + description="Maximum percentage of the bond constituted by f atomic orbitals on the second atom.", + ), + min_polarization_atom1: Optional[float] = Query( + None, + description="Minimum fraction of electrons in the bond donated by the first atom.", + ), + max_polarization_atom1: Optional[float] = Query( + None, + description="Maximum fraction of electrons in the bond donated by the first atom.", + ), + min_polarization_atom2: Optional[float] = Query( + None, + description="Minimum fraction of electrons in the bond donated by the second atom.", + ), + max_polarization_atom2: Optional[float] = Query( + None, + description="Maximum fraction of electrons in the bond donated by the second atom.", + ), + min_bond_occupancy: Optional[float] = Query( + None, description="Minimum number of electrons in the bond." + ), + max_bond_occupancy: Optional[float] = Query( + None, description="Maximum number of electrons in the bond." + ), + ) -> STORE_PARAMS: + crit: Dict[str, Any] = dict() # type: ignore + + d = { + "atom1_s_character": [min_s_character_atom1, max_s_character_atom1], + "atom1_p_character": [min_p_character_atom1, max_p_character_atom1], + "atom1_d_character": [min_d_character_atom1, max_d_character_atom1], + "atom1_f_character": [min_f_character_atom1, max_f_character_atom1], + "atom2_s_character": [min_s_character_atom2, max_s_character_atom2], + "atom2_p_character": [min_p_character_atom2, max_p_character_atom2], + "atom2_d_character": [min_d_character_atom2, max_d_character_atom2], + "atom2_f_character": [min_f_character_atom2, max_f_character_atom2], + "atom1_polarization": [min_polarization_atom1, max_polarization_atom1], + "atom2_polarization": [min_polarization_atom2, max_polarization_atom2], + "occupancy": [min_bond_occupancy, max_bond_occupancy], + } + + if electron_type_bond is None: + prefix = "nbo_bonds." + else: + try: + if electron_type_bond.lower() == "alpha": + prefix = "alpha_bonds." + elif electron_type_bond.lower() == "beta": + prefix = "beta_bonds." + else: + raise ValueError( + "electron_type must be 'alpha' or 'beta' (open-shell), or None (closed-shell)!" + ) + except AttributeError: + raise ValueError( + "electron_type must be 'alpha' or 'beta' (open-shell), or None (closed-shell)!" + ) + + for entry in d: + key = prefix + entry + if d[entry][0] is not None or d[entry][1] is not None: + crit[key] = dict() + + if d[entry][0] is not None: + crit[key]["$gte"] = d[entry][0] + + if d[entry][1] is not None: + crit[key]["$lte"] = d[entry][1] + + if bond_type is not None: + crit[prefix + "type_code"] = bond_type + + return {"criteria": crit} + + def ensure_indexes(self): + prefixes = ["nbo_bonds.", "alpha_bonds.", "beta_bonds."] + keys = [ + "atom1_s_character", + "atom2_s_character", + "atom1_p_character", + "atom2_p_character", + "atom1_d_character", + "atom2_d_character", + "atom1_f_character", + "atom2_f_character", + "atom1_polarization", + "atom2_polarization", + "occupancy", + "type_code", + ] + indices = list() + for p in prefixes: + for k in keys: + indices.append((p + k, False)) + return indices + + +class NBOInteractionQuery(QueryOperator): + """Method to generate a query on NBO orbital-orbital interaction data""" + + def query( + self, + electron_type_interaction: Optional[str] = Query( + None, + description="Should alpha ('alpha'), beta ('beta'), or all electrons be considered (None; default)?", + ), + donor_type: Optional[str] = Query( + None, + description="Type of donor orbital, e.g. 'BD' for bonding or 'RY*' for anti-Rydberg", + ), + acceptor_type: Optional[str] = Query( + None, + description="Type of acceptor orbital, e.g. 'BD' for bonding or 'RY*' for anti-Rydberg", + ), + min_perturbation_energy: Optional[float] = Query( + None, description="Minimum perturbation energy of the interaction" + ), + max_perturbation_energy: Optional[float] = Query( + None, description="Maximum perturbation energy of the interaction" + ), + min_energy_difference: Optional[float] = Query( + None, description="Minimum energy difference between interacting orbitals" + ), + max_energy_difference: Optional[float] = Query( + None, description="Minimum energy difference between interacting orbitals" + ), + min_fock_element: Optional[float] = Query( + None, description="Minimum interaction Fock matrix element" + ), + max_fock_element: Optional[float] = Query( + None, description="Maximum interaction Fock matrix element" + ), + ) -> STORE_PARAMS: + crit: Dict[str, Any] = dict() # type: ignore + + d = { + "perturbation_energy": [min_perturbation_energy, max_perturbation_energy], + "energy_difference": [min_energy_difference, max_energy_difference], + "fock_element": [min_fock_element, max_fock_element], + } + + if electron_type_interaction is None: + prefix = "nbo_interactions." + else: + try: + if electron_type_interaction.lower() == "alpha": + prefix = "alpha_interactions." + elif electron_type_interaction.lower() == "beta": + prefix = "beta_interactions." + else: + raise ValueError( + "electron_type must be 'alpha' or 'beta' (open-shell), or None (closed-shell)!" + ) + except AttributeError: + raise ValueError( + "electron_type must be 'alpha' or 'beta' (open-shell), or None (closed-shell)!" + ) + + for entry in d: + key = prefix + entry + if d[entry][0] is not None or d[entry][1] is not None: + crit[key] = dict() + + if d[entry][0] is not None: + crit[key]["$gte"] = d[entry][0] + + if d[entry][1] is not None: + crit[key]["$lte"] = d[entry][1] + + if donor_type is not None: + crit[prefix + "donor_type"] = donor_type + if acceptor_type is not None: + crit[prefix + "acceptor_type"] = acceptor_type + + return {"criteria": crit} + + def ensure_indexes(self): + prefixes = ["nbo_interactions.", "alpha_interactions.", "beta_interactions."] + keys = [ + "donor_type", + "acceptor_type", + "perturbation_energy", + "energy_difference", + "fock_element", + ] + indices = list() + for p in prefixes: + for k in keys: + indices.append((p + k, False)) + return indices diff --git a/emmet-api/emmet/api/routes/molecules/orbitals/resources.py b/emmet-api/emmet/api/routes/molecules/orbitals/resources.py index d38296f6f4..3291171928 100644 --- a/emmet-api/emmet/api/routes/molecules/orbitals/resources.py +++ b/emmet-api/emmet/api/routes/molecules/orbitals/resources.py @@ -3,12 +3,18 @@ from maggma.api.query_operator import PaginationQuery, SparseFieldsQuery +from emmet.api.routes.molecules.orbitals.query_operators import ( + NBOPopulationQuery, + NBOLonePairQuery, + NBOBondQuery, + NBOInteractionQuery, +) from emmet.api.routes.molecules.molecules.query_operators import ( MultiMPculeIDQuery, ExactCalcMethodQuery, FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, ) from emmet.api.routes.molecules.utils import MultiPropertyIDQuery @@ -25,9 +31,13 @@ def orbitals_resource(orbital_store): ExactCalcMethodQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), ChargeSpinQuery(), MultiPropertyIDQuery(), + NBOPopulationQuery(), + NBOLonePairQuery(), + NBOBondQuery(), + NBOInteractionQuery(), PaginationQuery(), SparseFieldsQuery( OrbitalDoc, diff --git a/emmet-api/emmet/api/routes/molecules/partial_charges/resources.py b/emmet-api/emmet/api/routes/molecules/partial_charges/resources.py index f0ce9f74cf..e750c31751 100644 --- a/emmet-api/emmet/api/routes/molecules/partial_charges/resources.py +++ b/emmet-api/emmet/api/routes/molecules/partial_charges/resources.py @@ -8,7 +8,7 @@ ExactCalcMethodQuery, FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, ) from emmet.api.routes.molecules.utils import MethodQuery, MultiPropertyIDQuery @@ -25,7 +25,7 @@ def charges_resource(charges_store): ExactCalcMethodQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), ChargeSpinQuery(), MethodQuery(), MultiPropertyIDQuery(), diff --git a/emmet-api/emmet/api/routes/molecules/partial_spins/resources.py b/emmet-api/emmet/api/routes/molecules/partial_spins/resources.py index e95695855b..a1078e0f4e 100644 --- a/emmet-api/emmet/api/routes/molecules/partial_spins/resources.py +++ b/emmet-api/emmet/api/routes/molecules/partial_spins/resources.py @@ -8,7 +8,7 @@ ExactCalcMethodQuery, FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, ) from emmet.api.routes.molecules.utils import MethodQuery, MultiPropertyIDQuery @@ -25,7 +25,7 @@ def spins_resource(spins_store): ExactCalcMethodQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), ChargeSpinQuery(), MethodQuery(), MultiPropertyIDQuery(), diff --git a/emmet-api/emmet/api/routes/molecules/redox/query_operators.py b/emmet-api/emmet/api/routes/molecules/redox/query_operators.py index 01f20e5775..d60121843e 100644 --- a/emmet-api/emmet/api/routes/molecules/redox/query_operators.py +++ b/emmet-api/emmet/api/routes/molecules/redox/query_operators.py @@ -11,24 +11,24 @@ class RedoxPotentialQuery(QueryOperator): def query( self, - reduction_potential_min: Optional[float] = Query( + min_reduction_potential: Optional[float] = Query( None, description="Minimum reduction potential." ), - reduction_potential_max: Optional[float] = Query( + max_reduction_potential: Optional[float] = Query( None, description="Maximum reduction potential." ), - oxidation_potential_min: Optional[float] = Query( + min_oxidation_potential: Optional[float] = Query( None, description="Minimum oxidation potential." ), - oxidation_potential_max: Optional[float] = Query( + max_oxidation_potential: Optional[float] = Query( None, description="Maximum oxidation potential." ), ) -> STORE_PARAMS: crit: Dict[str, Any] = dict() # type: ignore d = { - "oxidation_potential": [oxidation_potential_min, oxidation_potential_max], - "reduction_potential": [reduction_potential_min, reduction_potential_max], + "oxidation_potential": [min_oxidation_potential, max_oxidation_potential], + "reduction_potential": [min_reduction_potential, max_reduction_potential], } for key in d: diff --git a/emmet-api/emmet/api/routes/molecules/redox/resources.py b/emmet-api/emmet/api/routes/molecules/redox/resources.py index 24a5f8fd08..801a79e56a 100644 --- a/emmet-api/emmet/api/routes/molecules/redox/resources.py +++ b/emmet-api/emmet/api/routes/molecules/redox/resources.py @@ -13,7 +13,7 @@ ExactCalcMethodQuery, FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, ) from emmet.api.routes.molecules.utils import MultiPropertyIDQuery @@ -30,7 +30,7 @@ def redox_resource(redox_store): ExactCalcMethodQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), ChargeSpinQuery(), MultiPropertyIDQuery(), RedoxPotentialQuery(), diff --git a/emmet-api/emmet/api/routes/molecules/summary/resources.py b/emmet-api/emmet/api/routes/molecules/summary/resources.py index 4f93958b7c..9efb83dfdf 100644 --- a/emmet-api/emmet/api/routes/molecules/summary/resources.py +++ b/emmet-api/emmet/api/routes/molecules/summary/resources.py @@ -9,7 +9,7 @@ from emmet.api.routes.molecules.molecules.query_operators import ( FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, HashQuery, StringRepQuery, @@ -31,7 +31,7 @@ def summary_resource(summary_store): MPculeIDsSearchQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), HasPropsQuery(), ChargeSpinQuery(), StringRepQuery(), @@ -41,6 +41,10 @@ def summary_resource(summary_store): model=MoleculeSummaryDoc, fields=[ "nelements", + "ionization_energy", + "electron_affinity", + "reduction_free_energy", + "oxidation_free_energy", ], ), SparseFieldsQuery(MoleculeSummaryDoc, default_fields=["molecule_id"]), diff --git a/emmet-api/emmet/api/routes/molecules/tasks/query_operators.py b/emmet-api/emmet/api/routes/molecules/tasks/query_operators.py index 83ebf85095..a77649249e 100644 --- a/emmet-api/emmet/api/routes/molecules/tasks/query_operators.py +++ b/emmet-api/emmet/api/routes/molecules/tasks/query_operators.py @@ -93,7 +93,6 @@ def post_process(self, docs, query): return d -# TODO: test! class TrajectoryQuery(QueryOperator): """ Method to generate a query on calculation trajectory data from task documents diff --git a/emmet-api/emmet/api/routes/molecules/tasks/resources.py b/emmet-api/emmet/api/routes/molecules/tasks/resources.py index 053367a8f1..a65757232d 100644 --- a/emmet-api/emmet/api/routes/molecules/tasks/resources.py +++ b/emmet-api/emmet/api/routes/molecules/tasks/resources.py @@ -3,6 +3,7 @@ from emmet.api.routes.molecules.molecules.query_operators import ( ChemsysQuery, + ElementsQuery, FormulaQuery, ) from emmet.api.routes.molecules.tasks.hint_scheme import TasksHintScheme @@ -27,6 +28,7 @@ def task_resource(task_store): query_operators=[ FormulaQuery(), ChemsysQuery(), + ElementsQuery(), MultipleTaskIDsQuery(), PaginationQuery(), SparseFieldsQuery( diff --git a/emmet-api/emmet/api/routes/molecules/tasks/utils.py b/emmet-api/emmet/api/routes/molecules/tasks/utils.py index dc4d33e487..14d587f3a9 100644 --- a/emmet-api/emmet/api/routes/molecules/tasks/utils.py +++ b/emmet-api/emmet/api/routes/molecules/tasks/utils.py @@ -30,17 +30,13 @@ def calcs_reversed_to_trajectory(calcs_reversed: List[dict]): cds_gradients = calculation.get("CDS_gradients") mulliken = calculation.get("Mulliken") resp = calculation.get("RESP") - dipoles = calculation.get("dipoles") - multipoles = calculation.get("multipoles") valid_trajectory = True if geometries is None or energies is None: # No valid geometry optimization found - print("NO GEOM OR NO ENERGIES!") valid_trajectory = False elif len(geometries) != len(energies): # Ambiguous - no one-to-one mapping of molecule structure and energy - print("GEOMS NOT EQUAL ENERGIES") valid_trajectory = False if not valid_trajectory: @@ -58,60 +54,11 @@ def calcs_reversed_to_trajectory(calcs_reversed: List[dict]): mols = [Molecule(species, g, charge=charge, spin_multiplicity=multiplicity) for g in geometries] # type: ignore - # Frame (molecule) properties frame_props = {"electronic_energy": energies} num_steps = len(mols) - # electric dipoles - if dipoles is not None: - if ( - isinstance(dipoles.get("total"), list) - and len(dipoles["total"]) == num_steps - ): - frame_props["total_dipole"] = dipoles["total"] - if ( - isinstance(dipoles.get("RESP_total"), list) - and len(dipoles["RESP_total"]) == num_steps - ): - frame_props["resp_total_dipole"] = dipoles["RESP_total"] - if dipoles.get("dipole") is not None and len(dipoles["dipole"]) > 0: - if ( - isinstance(dipoles["dipole"][0], list) - and len(dipoles["dipole"]) == num_steps - ): - frame_props["dipole_moment"] = dipoles["dipole"] - if ( - dipoles.get("RESP_dipole") is not None - and len(dipoles["RESP_dipole"]) > 0 - ): - if ( - isinstance(dipoles["RESP_dipole"][0], list) - and len(dipoles["RESP_dipole"]) == num_steps - ): - frame_props["resp_dipole_moment"] = dipoles["RESP_dipole"] - - # electric multipoles - if multipoles is not None: - if ( - isinstance(multipoles.get("quadrupole"), list) - and len(multipoles["quadrupole"]) == num_steps - ): - frame_props["quadrupole_moment"] = multipoles["quadrupole"] - if ( - isinstance(multipoles.get("octopole"), list) - and len(multipoles["octopole"]) == num_steps - ): - frame_props["octopole_moment"] = multipoles["octopole"] - if ( - isinstance(multipoles.get("hexadecapole"), list) - and len(multipoles["hexadecapole"]) == num_steps - ): - frame_props["hexadecapole_moment"] = multipoles["hexadecapole"] - - # Site (atomic) properties site_props = dict() - # Gradients if total_gradients is not None and len(total_gradients) == num_steps: site_props["total_gradient"] = total_gradients if pcm_gradients is not None and len(pcm_gradients) == num_steps: @@ -119,7 +66,6 @@ def calcs_reversed_to_trajectory(calcs_reversed: List[dict]): if cds_gradients is not None and len(cds_gradients) == num_steps: site_props["cds_gradient"] = cds_gradients - # Partial charges/spins if mulliken is not None: if len(mulliken) == num_steps: site_props["mulliken"] = mulliken @@ -138,7 +84,6 @@ def calcs_reversed_to_trajectory(calcs_reversed: List[dict]): if np.allclose(last, seclast): site_props["resp"] = resp[:-1] - # Convert into a Trajectory object traj_frame_props = list() traj_mols = list() for i in range(num_steps): diff --git a/emmet-api/emmet/api/routes/molecules/thermo/query_operators.py b/emmet-api/emmet/api/routes/molecules/thermo/query_operators.py index 089e96031b..0202cd111c 100644 --- a/emmet-api/emmet/api/routes/molecules/thermo/query_operators.py +++ b/emmet-api/emmet/api/routes/molecules/thermo/query_operators.py @@ -6,7 +6,7 @@ class ThermoCorrectionQuery(QueryOperator): """ - Method to generate a query on corrections to thermodynamic data. + Method to generate a query on thermodynamic. """ def query( diff --git a/emmet-api/emmet/api/routes/molecules/thermo/resources.py b/emmet-api/emmet/api/routes/molecules/thermo/resources.py index e3897f6ad4..899a100036 100644 --- a/emmet-api/emmet/api/routes/molecules/thermo/resources.py +++ b/emmet-api/emmet/api/routes/molecules/thermo/resources.py @@ -15,7 +15,7 @@ ExactCalcMethodQuery, FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, ) from emmet.api.routes.molecules.utils import MultiPropertyIDQuery @@ -32,7 +32,7 @@ def thermo_resource(thermo_store): ExactCalcMethodQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), ChargeSpinQuery(), MultiPropertyIDQuery(), ThermoCorrectionQuery(), diff --git a/emmet-api/emmet/api/routes/molecules/vibrations/resources.py b/emmet-api/emmet/api/routes/molecules/vibrations/resources.py index 7db75556c0..f4d9e07fd9 100644 --- a/emmet-api/emmet/api/routes/molecules/vibrations/resources.py +++ b/emmet-api/emmet/api/routes/molecules/vibrations/resources.py @@ -8,7 +8,7 @@ ExactCalcMethodQuery, FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, ) from emmet.api.routes.molecules.utils import MultiPropertyIDQuery @@ -25,7 +25,7 @@ def vibration_resource(vibes_store): ExactCalcMethodQuery(), FormulaQuery(), ChemsysQuery(), - CompositionElementsQuery(), + ElementsQuery(), ChargeSpinQuery(), MultiPropertyIDQuery(), PaginationQuery(), diff --git a/emmet-api/molecule_resources.py b/emmet-api/molecule_resources.py index e17295dfbd..ddd6f80f7d 100644 --- a/emmet-api/molecule_resources.py +++ b/emmet-api/molecule_resources.py @@ -18,7 +18,6 @@ from emmet.api.routes.molecules.partial_charges.resources import charges_resource from emmet.api.routes.molecules.partial_spins.resources import spins_resource from emmet.api.routes.molecules.bonds.resources import bonding_resource -from emmet.api.routes.molecules.electric.resources import electric_multipole_resource from emmet.api.routes.molecules.metal_binding.resources import metal_binding_resource from emmet.api.routes.molecules.orbitals.resources import orbitals_resource from emmet.api.routes.molecules.redox.resources import redox_resource @@ -81,13 +80,6 @@ collection_name="molecules_bonds", ) - multipole_store = MongoURIStore( - uri=db_uri, - database="mp_molecules", - key="property_id", - collection_name="molecules_multipole", - ) - metal_binding_store = MongoURIStore( uri=db_uri, database="mp_molecules", diff --git a/emmet-api/tests/molecules/bonds/test_query_operators.py b/emmet-api/tests/molecules/bonds/test_query_operators.py index e7b4beecd3..8c27fef5cc 100644 --- a/emmet-api/tests/molecules/bonds/test_query_operators.py +++ b/emmet-api/tests/molecules/bonds/test_query_operators.py @@ -5,7 +5,7 @@ def test_bond_type_length_query(): op = BondTypeLengthQuery() - assert op.query(bond_type="C-O", bond_length_max=1.7, bond_length_min=1.4) == { + assert op.query(bond_type="C-O", max_bond_length=1.7, min_bond_length=1.4) == { "criteria": {"bond_types.C-O": {"$lte": 1.7, "$gte": 1.4}} } @@ -13,5 +13,5 @@ def test_bond_type_length_query(): dumpfn(op, "temp.json") new_op = loadfn("temp.json") assert new_op.query( - bond_type="C-O", bond_length_max=1.7, bond_length_min=1.4 + bond_type="C-O", max_bond_length=1.7, min_bond_length=1.4 ) == {"criteria": {"bond_types.C-O": {"$lte": 1.7, "$gte": 1.4}}} diff --git a/emmet-api/tests/molecules/electric/__init__.py b/emmet-api/tests/molecules/electric/__init__.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/emmet-api/tests/molecules/electric/test_query_operators.py b/emmet-api/tests/molecules/electric/test_query_operators.py deleted file mode 100644 index 8b6e6dac59..0000000000 --- a/emmet-api/tests/molecules/electric/test_query_operators.py +++ /dev/null @@ -1,44 +0,0 @@ -import pytest - -from emmet.api.routes.molecules.electric.query_operators import ( - MultipoleMomentComponentQuery, -) -from monty.tempfile import ScratchDir -from monty.serialization import loadfn, dumpfn - - -def test_multipole_moment_query(): - op = MultipoleMomentComponentQuery() - assert op.query( - moment_type="dipole", - component="X", - component_value_min=0.1, - component_value_max=3.1, - ) == { - "criteria": { - "dipole_moment.0": {"$lte": 3.1, "$gte": 0.1}, - } - } - - with ScratchDir("."): - dumpfn(op, "temp.json") - new_op = loadfn("temp.json") - assert new_op.query( - moment_type="octopole", - component="ZZZ", - component_value_min=-100.00, - component_value_max=100.00, - ) == { - "criteria": { - "octopole_moment.ZZZ": {"$lte": 100.00, "$gte": -100.00}, - } - } - - assert op.query(moment_type="hexadecapole", component="YYYY") == { - "criteria": { - "hexadecapole_moment.YYYY": {"$exists": True}, - } - } - - with pytest.raises(ValueError): - op.query(moment_type="resp_dipole", component="flapper") diff --git a/emmet-api/tests/molecules/metal_binding/test_query_operators.py b/emmet-api/tests/molecules/metal_binding/test_query_operators.py index 27a2ea6744..26b8189dbc 100644 --- a/emmet-api/tests/molecules/metal_binding/test_query_operators.py +++ b/emmet-api/tests/molecules/metal_binding/test_query_operators.py @@ -7,24 +7,24 @@ def test_binding_data_query(): op = BindingDataQuery() assert op.query( metal_element="Li", - metal_partial_charge_min=0.4, - metal_partial_charge_max=1.2, - metal_partial_spin_min=-0.2, - metal_partial_spin_max=0.2, - metal_assigned_charge_min=1.0, - metal_assigned_charge_max=1.0, - metal_assigned_spin_min=1.0, - metal_assigned_spin_max=1.0, - number_coordinate_bonds_min=1, - number_coordinate_bonds_max=2, - binding_energy_min=0.8, - binding_energy_max=1.5, - binding_enthalpy_min=-0.25, - binding_enthalpy_max=0.25, - binding_entropy_min=-0.002, - binding_entropy_max=0.002, - binding_free_energy_min=0.8, - binding_free_energy_max=1.5, + min_metal_partial_charge=0.4, + max_metal_partial_charge=1.2, + min_metal_partial_spin=-0.2, + max_metal_partial_spin=0.2, + min_metal_assigned_charge=1.0, + max_metal_assigned_charge=1.0, + min_metal_assigned_spin=1.0, + max_metal_assigned_spin=1.0, + min_number_coordinate_bonds=1, + max_number_coordinate_bonds=2, + min_binding_energy=0.8, + max_binding_energy=1.5, + min_binding_enthalpy=-0.25, + max_binding_enthalpy=0.25, + min_binding_entropy=-0.002, + max_binding_entropy=0.002, + min_binding_free_energy=0.8, + max_binding_free_energy=1.5, ) == { "criteria": { "binding_data.metal_element": "Li", @@ -45,24 +45,24 @@ def test_binding_data_query(): new_op = loadfn("temp.json") assert new_op.query( metal_element="Li", - metal_partial_charge_min=0.4, - metal_partial_charge_max=1.2, - metal_partial_spin_min=-0.2, - metal_partial_spin_max=0.2, - metal_assigned_charge_min=1.0, - metal_assigned_charge_max=1.0, - metal_assigned_spin_min=1.0, - metal_assigned_spin_max=1.0, - number_coordinate_bonds_min=1, - number_coordinate_bonds_max=2, - binding_energy_min=0.8, - binding_energy_max=1.5, - binding_enthalpy_min=-0.25, - binding_enthalpy_max=0.25, - binding_entropy_min=-0.002, - binding_entropy_max=0.002, - binding_free_energy_min=0.8, - binding_free_energy_max=1.5, + min_metal_partial_charge=0.4, + max_metal_partial_charge=1.2, + min_metal_partial_spin=-0.2, + max_metal_partial_spin=0.2, + min_metal_assigned_charge=1.0, + max_metal_assigned_charge=1.0, + min_metal_assigned_spin=1.0, + max_metal_assigned_spin=1.0, + min_number_coordinate_bonds=1, + max_number_coordinate_bonds=2, + min_binding_energy=0.8, + max_binding_energy=1.5, + min_binding_enthalpy=-0.25, + max_binding_enthalpy=0.25, + min_binding_entropy=-0.002, + max_binding_entropy=0.002, + min_binding_free_energy=0.8, + max_binding_free_energy=1.5, ) == { "criteria": { "binding_data.metal_element": "Li", diff --git a/emmet-api/tests/molecules/molecules/test_query_operators.py b/emmet-api/tests/molecules/molecules/test_query_operators.py index 089ffabd16..70a2198471 100644 --- a/emmet-api/tests/molecules/molecules/test_query_operators.py +++ b/emmet-api/tests/molecules/molecules/test_query_operators.py @@ -4,7 +4,7 @@ from emmet.api.routes.molecules.molecules.query_operators import ( FormulaQuery, ChemsysQuery, - CompositionElementsQuery, + ElementsQuery, ChargeSpinQuery, DeprecationQuery, MultiTaskIDQuery, @@ -12,7 +12,6 @@ FindMoleculeQuery, CalcMethodQuery, HashQuery, - StringRepQuery, ) from monty.tempfile import ScratchDir from monty.serialization import loadfn, dumpfn @@ -46,18 +45,13 @@ def test_chemsys_query(): assert new_op.query("O-C") == {"criteria": {"chemsys": "C-O"}} -def test_composition_query(): +def test_elements_query(): eles = ["C", "O"] - neles = ["N", "P"] + neles = ["N ", "P"] - op = CompositionElementsQuery() + op = ElementsQuery() assert op.query(elements=",".join(eles), exclude_elements=",".join(neles)) == { - "criteria": { - "composition.C": {"$exists": True}, - "composition.O": {"$exists": True}, - "composition.N": {"$exists": False}, - "composition.P": {"$exists": False}, - } + "criteria": {"elements": {"$all": ["C", "O"], "$nin": ["N", "P"]}} } with ScratchDir("."): @@ -65,14 +59,7 @@ def test_composition_query(): new_op = loadfn("temp.json") assert new_op.query( elements=",".join(eles), exclude_elements=",".join(neles) - ) == { - "criteria": { - "composition.C": {"$exists": True}, - "composition.O": {"$exists": True}, - "composition.N": {"$exists": False}, - "composition.P": {"$exists": False}, - } - } + ) == {"criteria": {"elements": {"$all": ["C", "O"], "$nin": ["N", "P"]}}} def test_charge_spin_query(): @@ -253,18 +240,3 @@ def test_hash_query(): "coord_hash": "5a0282381090c5c9646d03891133d8c9", } } - - -def test_string_rep_query(): - op = StringRepQuery() - - assert op.query(inchi="InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)") == { - "criteria": {"inchi": "InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)"} - } - - with ScratchDir("."): - dumpfn(op, "temp.json") - new_op = loadfn("temp.json") - assert new_op.query(inchi_key="SOWBFZRMHSNYGE-UHFFFAOYSA-N") == { - "criteria": {"inchi_key": "SOWBFZRMHSNYGE-UHFFFAOYSA-N"} - } diff --git a/emmet-api/emmet/api/routes/molecules/electric/__init__.py b/emmet-api/tests/molecules/orbitals/__init__.py similarity index 100% rename from emmet-api/emmet/api/routes/molecules/electric/__init__.py rename to emmet-api/tests/molecules/orbitals/__init__.py diff --git a/emmet-api/tests/molecules/orbitals/test_query_operators.py b/emmet-api/tests/molecules/orbitals/test_query_operators.py new file mode 100644 index 0000000000..4319a5924a --- /dev/null +++ b/emmet-api/tests/molecules/orbitals/test_query_operators.py @@ -0,0 +1,242 @@ +from emmet.api.routes.molecules.orbitals.query_operators import ( + NBOPopulationQuery, + NBOLonePairQuery, + NBOBondQuery, + NBOInteractionQuery, +) +from monty.tempfile import ScratchDir +from monty.serialization import loadfn, dumpfn + + +def test_nbo_population_query(): + op = NBOPopulationQuery() + assert op.query( + electron_type_population="beta", + min_core_electrons=10.0, + max_core_electrons=11.0, + min_valence_electrons=0.0, + max_valence_electrons=2.0, + min_rydberg_electrons=0.0, + max_rydberg_electrons=1.0, + min_total_electrons=11.0, + max_total_electrons=12.0, + ) == { + "criteria": { + "beta_population.core_electrons": {"$gte": 10.0, "$lte": 11.0}, + "beta_population.valence_electrons": {"$gte": 0.0, "$lte": 2.0}, + "beta_population.rydberg_electrons": {"$gte": 0.0, "$lte": 1.0}, + "beta_population.total_electrons": {"$gte": 11.0, "$lte": 12.0}, + } + } + + with ScratchDir("."): + dumpfn(op, "temp.json") + new_op = loadfn("temp.json") + assert new_op.query( + electron_type_population="beta", + min_core_electrons=10.0, + max_core_electrons=11.0, + min_valence_electrons=0.0, + max_valence_electrons=2.0, + min_rydberg_electrons=0.0, + max_rydberg_electrons=1.0, + min_total_electrons=11.0, + max_total_electrons=12.0, + ) == { + "criteria": { + "beta_population.core_electrons": {"$gte": 10.0, "$lte": 11.0}, + "beta_population.valence_electrons": {"$gte": 0.0, "$lte": 2.0}, + "beta_population.rydberg_electrons": {"$gte": 0.0, "$lte": 1.0}, + "beta_population.total_electrons": {"$gte": 11.0, "$lte": 12.0}, + } + } + + +def test_nbo_lone_pair_query(): + op = NBOLonePairQuery() + assert op.query( + electron_type_lp="alpha", + lp_type="LP", + min_s_character=10.0, + max_s_character=25.0, + min_p_character=70.0, + max_p_character=90.0, + min_d_character=0.0, + max_d_character=5.0, + min_f_character=0.0, + max_f_character=5.0, + min_lp_occupancy=1.5, + max_lp_occupancy=2.0, + ) == { + "criteria": { + "alpha_lone_pairs.s_character": {"$gte": 10.0, "$lte": 25.0}, + "alpha_lone_pairs.p_character": {"$gte": 70.0, "$lte": 90.0}, + "alpha_lone_pairs.d_character": {"$gte": 0.0, "$lte": 5.0}, + "alpha_lone_pairs.f_character": {"$gte": 0.0, "$lte": 5.0}, + "alpha_lone_pairs.occupancy": {"$gte": 1.5, "$lte": 2.0}, + "alpha_lone_pairs.type_code": "LP", + } + } + + with ScratchDir("."): + dumpfn(op, "temp.json") + new_op = loadfn("temp.json") + assert new_op.query( + electron_type_lp="alpha", + lp_type="LP", + min_s_character=10.0, + max_s_character=25.0, + min_p_character=70.0, + max_p_character=90.0, + min_d_character=0.0, + max_d_character=5.0, + min_f_character=0.0, + max_f_character=5.0, + min_lp_occupancy=1.5, + max_lp_occupancy=2.0, + ) == { + "criteria": { + "alpha_lone_pairs.s_character": {"$gte": 10.0, "$lte": 25.0}, + "alpha_lone_pairs.p_character": {"$gte": 70.0, "$lte": 90.0}, + "alpha_lone_pairs.d_character": {"$gte": 0.0, "$lte": 5.0}, + "alpha_lone_pairs.f_character": {"$gte": 0.0, "$lte": 5.0}, + "alpha_lone_pairs.occupancy": {"$gte": 1.5, "$lte": 2.0}, + "alpha_lone_pairs.type_code": "LP", + } + } + + +def test_nbo_bond_query(): + op = NBOBondQuery() + assert op.query( + electron_type_bond=None, + bond_type="BD*", + min_s_character_atom1=10.0, + max_s_character_atom1=25.0, + min_s_character_atom2=10.0, + max_s_character_atom2=25.0, + min_p_character_atom1=70.0, + max_p_character_atom1=90.0, + min_p_character_atom2=70.0, + max_p_character_atom2=90.0, + min_d_character_atom1=0.0, + max_d_character_atom1=5.0, + min_d_character_atom2=0.0, + max_d_character_atom2=5.0, + min_f_character_atom1=0.0, + max_f_character_atom1=5.0, + min_f_character_atom2=0.0, + max_f_character_atom2=5.0, + min_polarization_atom1=30.0, + max_polarization_atom1=70.0, + min_polarization_atom2=30.0, + max_polarization_atom2=70.0, + min_bond_occupancy=0.0, + max_bond_occupancy=1.0, + ) == { + "criteria": { + "nbo_bonds.atom1_s_character": {"$gte": 10.0, "$lte": 25.0}, + "nbo_bonds.atom1_p_character": {"$gte": 70.0, "$lte": 90.0}, + "nbo_bonds.atom1_d_character": {"$gte": 0.0, "$lte": 5.0}, + "nbo_bonds.atom1_f_character": {"$gte": 0.0, "$lte": 5.0}, + "nbo_bonds.atom2_s_character": {"$gte": 10.0, "$lte": 25.0}, + "nbo_bonds.atom2_p_character": {"$gte": 70.0, "$lte": 90.0}, + "nbo_bonds.atom2_d_character": {"$gte": 0.0, "$lte": 5.0}, + "nbo_bonds.atom2_f_character": {"$gte": 0.0, "$lte": 5.0}, + "nbo_bonds.atom1_polarization": {"$gte": 30.0, "$lte": 70.0}, + "nbo_bonds.atom2_polarization": {"$gte": 30.0, "$lte": 70.0}, + "nbo_bonds.occupancy": {"$gte": 0.0, "$lte": 1.0}, + "nbo_bonds.type_code": "BD*", + } + } + + with ScratchDir("."): + dumpfn(op, "temp.json") + new_op = loadfn("temp.json") + assert new_op.query( + electron_type_bond=None, + bond_type="BD*", + min_s_character_atom1=10.0, + max_s_character_atom1=25.0, + min_s_character_atom2=10.0, + max_s_character_atom2=25.0, + min_p_character_atom1=70.0, + max_p_character_atom1=90.0, + min_p_character_atom2=70.0, + max_p_character_atom2=90.0, + min_d_character_atom1=0.0, + max_d_character_atom1=5.0, + min_d_character_atom2=0.0, + max_d_character_atom2=5.0, + min_f_character_atom1=0.0, + max_f_character_atom1=5.0, + min_f_character_atom2=0.0, + max_f_character_atom2=5.0, + min_polarization_atom1=30.0, + max_polarization_atom1=70.0, + min_polarization_atom2=30.0, + max_polarization_atom2=70.0, + min_bond_occupancy=0.0, + max_bond_occupancy=1.0, + ) == { + "criteria": { + "nbo_bonds.atom1_s_character": {"$gte": 10.0, "$lte": 25.0}, + "nbo_bonds.atom1_p_character": {"$gte": 70.0, "$lte": 90.0}, + "nbo_bonds.atom1_d_character": {"$gte": 0.0, "$lte": 5.0}, + "nbo_bonds.atom1_f_character": {"$gte": 0.0, "$lte": 5.0}, + "nbo_bonds.atom2_s_character": {"$gte": 10.0, "$lte": 25.0}, + "nbo_bonds.atom2_p_character": {"$gte": 70.0, "$lte": 90.0}, + "nbo_bonds.atom2_d_character": {"$gte": 0.0, "$lte": 5.0}, + "nbo_bonds.atom2_f_character": {"$gte": 0.0, "$lte": 5.0}, + "nbo_bonds.atom1_polarization": {"$gte": 30.0, "$lte": 70.0}, + "nbo_bonds.atom2_polarization": {"$gte": 30.0, "$lte": 70.0}, + "nbo_bonds.occupancy": {"$gte": 0.0, "$lte": 1.0}, + "nbo_bonds.type_code": "BD*", + } + } + + +def test_nbo_interaction_query(): + op = NBOInteractionQuery() + assert op.query( + electron_type_interaction="alpha", + donor_type="LP", + acceptor_type="RY", + min_perturbation_energy=0.1, + max_perturbation_energy=3.0, + min_energy_difference=2.0, + max_energy_difference=15.0, + min_fock_element=0.0, + max_fock_element=10.0, + ) == { + "criteria": { + "alpha_interactions.perturbation_energy": {"$gte": 0.1, "$lte": 3.0}, + "alpha_interactions.energy_difference": {"$gte": 2.0, "$lte": 15.0}, + "alpha_interactions.fock_element": {"$gte": 0.0, "$lte": 10.0}, + "alpha_interactions.donor_type": "LP", + "alpha_interactions.acceptor_type": "RY", + } + } + + with ScratchDir("."): + dumpfn(op, "temp.json") + new_op = loadfn("temp.json") + assert new_op.query( + electron_type_interaction="alpha", + donor_type="LP", + acceptor_type="RY", + min_perturbation_energy=0.1, + max_perturbation_energy=3.0, + min_energy_difference=2.0, + max_energy_difference=15.0, + min_fock_element=0.0, + max_fock_element=10.0, + ) == { + "criteria": { + "alpha_interactions.perturbation_energy": {"$gte": 0.1, "$lte": 3.0}, + "alpha_interactions.energy_difference": {"$gte": 2.0, "$lte": 15.0}, + "alpha_interactions.fock_element": {"$gte": 0.0, "$lte": 10.0}, + "alpha_interactions.donor_type": "LP", + "alpha_interactions.acceptor_type": "RY", + } + } diff --git a/emmet-api/tests/molecules/redox/test_query_operators.py b/emmet-api/tests/molecules/redox/test_query_operators.py index 5dcde89fa6..f1c82a9463 100644 --- a/emmet-api/tests/molecules/redox/test_query_operators.py +++ b/emmet-api/tests/molecules/redox/test_query_operators.py @@ -6,10 +6,10 @@ def test_redox_potential_query(): op = RedoxPotentialQuery() assert op.query( - reduction_potential_min=0.0, - reduction_potential_max=0.8, - oxidation_potential_min=4.0, - oxidation_potential_max=6.0, + min_reduction_potential=0.0, + max_reduction_potential=0.8, + min_oxidation_potential=4.0, + max_oxidation_potential=6.0, ) == { "criteria": { "oxidation_potential": {"$gte": 4.0, "$lte": 6.0}, @@ -21,10 +21,10 @@ def test_redox_potential_query(): dumpfn(op, "temp.json") new_op = loadfn("temp.json") assert new_op.query( - reduction_potential_min=0.0, - reduction_potential_max=0.8, - oxidation_potential_min=4.0, - oxidation_potential_max=6.0, + min_reduction_potential=0.0, + max_reduction_potential=0.8, + min_oxidation_potential=4.0, + max_oxidation_potential=6.0, ) == { "criteria": { "oxidation_potential": {"$gte": 4.0, "$lte": 6.0}, diff --git a/emmet-api/tests/molecules/tasks/test_query_operators.py b/emmet-api/tests/molecules/tasks/test_query_operators.py index 95a7008543..c345923515 100644 --- a/emmet-api/tests/molecules/tasks/test_query_operators.py +++ b/emmet-api/tests/molecules/tasks/test_query_operators.py @@ -1,11 +1,9 @@ -import os - from emmet.api.routes.molecules.tasks.query_operators import ( MultipleTaskIDsQuery, - TrajectoryQuery, + # TrajectoryQuery, DeprecationQuery, + # EntryQuery, ) -from emmet.api.core.settings import MAPISettings from monty.tempfile import ScratchDir from monty.serialization import loadfn, dumpfn @@ -58,28 +56,3 @@ def test_deprecation_query(): "deprecated": False, "deprecation_reason": None, } - - -def test_trajectory_query(): - op = TrajectoryQuery() - - assert op.query(task_ids=" mpcule-149, mpcule-13") == { - "criteria": {"task_id": {"$in": ["mpcule-149", "mpcule-13"]}} - } - - with ScratchDir("."): - dumpfn(op, "temp.json") - new_op = loadfn("temp.json") - query = {"criteria": {"task_id": {"$in": ["mpcule-149", "mpcule-13"]}}} - - assert new_op.query(task_ids=" mpcule-149, mpcule-13") == query - - query = { - "criteria": { - "task_id": {"$in": ["mpcule-451514", "mpcule-451525", "mpcule-451623"]} - } - } - path = os.path.join(MAPISettings().TEST_FILES, "new_orbital_buildtasks.json.gz") - tasks = loadfn(path) - docs = op.post_process(tasks[0:3], query) - assert docs[0]["trajectories"][0]["@class"] == "Trajectory" diff --git a/emmet-builders/emmet/builders/molecules/atomic.py b/emmet-builders/emmet/builders/molecules/atomic.py index 3c35d7a84b..18b7a490ab 100644 --- a/emmet-builders/emmet/builders/molecules/atomic.py +++ b/emmet-builders/emmet/builders/molecules/atomic.py @@ -41,7 +41,7 @@ class PartialChargesBuilder(Builder): energy) will be used. The process is as follows: - 1. Gather MoleculeDocs by species hash + 1. Gather MoleculeDocs by formula 2. For each molecule, group all tasks by solvent. 3. For each solvent, sort tasks by level of theory and electronic energy 4. For each method: @@ -86,14 +86,12 @@ def ensure_indexes(self): self.tasks.ensure_index("last_updated") self.tasks.ensure_index("state") self.tasks.ensure_index("formula_alphabetical") - self.tasks.ensure_index("species_hash") # Search index for molecules self.molecules.ensure_index("molecule_id") self.molecules.ensure_index("last_updated") self.molecules.ensure_index("task_ids") self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") # Search index for charges self.charges.ensure_index("molecule_id") @@ -113,23 +111,23 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.charges.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } - N = ceil(len(to_process_hashes) / number_splits) + N = ceil(len(to_process_forms) / number_splits) - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + for formula_chunk in grouper(to_process_forms, N): + yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}} def get_items(self) -> Iterator[List[Dict]]: """ @@ -154,26 +152,28 @@ def get_items(self) -> Iterator[List[Dict]]: self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.charges.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") + self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") # Set total for builder bars to have a total - self.total = len(to_process_hashes) + self.total = len(to_process_forms) - for shash in to_process_hashes: + for formula in to_process_forms: mol_query = dict(temp_query) - mol_query["species_hash"] = shash + mol_query["formula_alphabetical"] = formula molecules = list(self.molecules.query(criteria=mol_query)) yield molecules @@ -190,9 +190,9 @@ def process_item(self, items: List[Dict]) -> List[Dict]: """ mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash + formula = mols[0].formula_alphabetical mol_ids = [m.molecule_id for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") + self.logger.debug(f"Processing {formula} : {mol_ids}") charges_docs = list() @@ -237,7 +237,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": task, - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -247,7 +247,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": int(task), - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -271,7 +271,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: charges_docs.append(doc) - self.logger.debug(f"Produced {len(charges_docs)} charges docs for {shash}") + self.logger.debug(f"Produced {len(charges_docs)} charges docs for {formula}") return jsanitize([doc.model_dump() for doc in charges_docs], allow_bson=True) @@ -320,7 +320,7 @@ class PartialSpinsBuilder(Builder): data available (based on level of theory and electronic energy) will be used. The process is as follows: - 1. Gather MoleculeDocs by species_hash + 1. Gather MoleculeDocs by formula 2. For each molecule, group all tasks by solvent. 3. For each solvent, sort tasks by level of theory and electronic energy 4. For each method: @@ -365,14 +365,12 @@ def ensure_indexes(self): self.tasks.ensure_index("last_updated") self.tasks.ensure_index("state") self.tasks.ensure_index("formula_alphabetical") - self.tasks.ensure_index("species_hash") # Search index for molecules self.molecules.ensure_index("molecule_id") self.molecules.ensure_index("last_updated") self.molecules.ensure_index("task_ids") self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") # Search index for spins self.spins.ensure_index("molecule_id") @@ -392,23 +390,23 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.spins.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } - N = ceil(len(to_process_hashes) / number_splits) + N = ceil(len(to_process_forms) / number_splits) - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + for formula_chunk in grouper(to_process_forms, N): + yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}} def get_items(self) -> Iterator[List[Dict]]: """ @@ -433,26 +431,28 @@ def get_items(self) -> Iterator[List[Dict]]: self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.spins.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") + self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") # Set total for builder bars to have a total - self.total = len(to_process_hashes) + self.total = len(to_process_forms) - for shash in to_process_hashes: + for formula in to_process_forms: mol_query = dict(temp_query) - mol_query["species_hash"] = shash + mol_query["formula_alphabetical"] = formula molecules = list(self.molecules.query(criteria=mol_query)) yield molecules @@ -469,9 +469,9 @@ def process_item(self, items: List[Dict]) -> List[Dict]: """ mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash + formula = mols[0].formula_alphabetical mol_ids = [m.molecule_id for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") + self.logger.debug(f"Processing {formula} : {mol_ids}") spins_docs = list() @@ -520,7 +520,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": task, - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -530,7 +530,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": int(task), - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -551,7 +551,9 @@ def process_item(self, items: List[Dict]) -> List[Dict]: spins_docs.append(doc) - self.logger.debug(f"Produced {len(spins_docs)} partial spins docs for {shash}") + self.logger.debug( + f"Produced {len(spins_docs)} partial spins docs for {formula}" + ) return jsanitize([doc.model_dump() for doc in spins_docs], allow_bson=True) diff --git a/emmet-builders/emmet/builders/molecules/bonds.py b/emmet-builders/emmet/builders/molecules/bonds.py index 4e3239acbb..4a49409e3a 100644 --- a/emmet-builders/emmet/builders/molecules/bonds.py +++ b/emmet-builders/emmet/builders/molecules/bonds.py @@ -40,7 +40,7 @@ class BondingBuilder(Builder): data available (based on level of theory and electronic energy) will be used. The process is as follows: - 1. Gather MoleculeDocs by species hash + 1. Gather MoleculeDocs by formula 2. For each molecule, group all tasks by solvent. 3. For each solvent, sort tasks by level of theory and electronic energy 4. For each method: @@ -85,14 +85,12 @@ def ensure_indexes(self): self.tasks.ensure_index("last_updated") self.tasks.ensure_index("state") self.tasks.ensure_index("formula_alphabetical") - self.tasks.ensure_index("species_hash") # Search index for molecules self.molecules.ensure_index("molecule_id") self.molecules.ensure_index("last_updated") self.molecules.ensure_index("task_ids") self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") # Search index for bonds self.bonds.ensure_index("molecule_id") @@ -112,23 +110,23 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.bonds.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } - N = ceil(len(to_process_hashes) / number_splits) + N = ceil(len(to_process_forms) / number_splits) - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + for formula_chunk in grouper(to_process_forms, N): + yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}} def get_items(self) -> Iterator[List[Dict]]: """ @@ -153,26 +151,28 @@ def get_items(self) -> Iterator[List[Dict]]: self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.bonds.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") + self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") # Set total for builder bars to have a total - self.total = len(to_process_hashes) + self.total = len(to_process_forms) - for shash in to_process_hashes: + for formula in to_process_forms: mol_query = dict(temp_query) - mol_query["species_hash"] = shash + mol_query["formula_alphabetical"] = formula molecules = list(self.molecules.query(criteria=mol_query)) yield molecules @@ -189,9 +189,9 @@ def process_item(self, items: List[Dict]) -> List[Dict]: """ mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash + formula = mols[0].formula_alphabetical mol_ids = [m.molecule_id for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") + self.logger.debug(f"Processing {formula} : {mol_ids}") bonding_docs = list() @@ -255,7 +255,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": task, - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -265,7 +265,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": int(task), - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -288,13 +288,13 @@ def process_item(self, items: List[Dict]) -> List[Dict]: ) bonding_docs.append(doc) - self.logger.debug(f"Produced {len(bonding_docs)} bonding docs for {shash}") + self.logger.debug(f"Produced {len(bonding_docs)} bonding docs for {formula}") return jsanitize([doc.model_dump() for doc in bonding_docs], allow_bson=True) def update_targets(self, items: List[List[Dict]]): """ - Inserts the new documents into the bonds collection + Inserts the new documents into the charges collection Args: items [[dict]]: A list of documents to update diff --git a/emmet-builders/emmet/builders/molecules/electric.py b/emmet-builders/emmet/builders/molecules/electric.py deleted file mode 100644 index ea7c3b1283..0000000000 --- a/emmet-builders/emmet/builders/molecules/electric.py +++ /dev/null @@ -1,282 +0,0 @@ -from collections import defaultdict -from datetime import datetime -from itertools import chain -from math import ceil -from typing import Optional, Iterable, Iterator, List, Dict - -from maggma.builders import Builder -from maggma.core import Store -from maggma.utils import grouper - -from emmet.core.qchem.task import TaskDocument -from emmet.core.qchem.molecule import MoleculeDoc, evaluate_lot -from emmet.core.molecules.electric import ElectricMultipoleDoc -from emmet.core.utils import jsanitize -from emmet.builders.settings import EmmetBuildSettings - - -__author__ = "Evan Spotte-Smith" - -SETTINGS = EmmetBuildSettings() - - -class ElectricMultipoleBuilder(Builder): - """ - The ElectricMultipoleBuilder defines the electric multipole properties of a MoleculeDoc. - - This builder will attempt to build documents for each molecule, in each solvent. - For each molecule-solvent combination, the highest-quality - data available (based on level of theory and electronic energy) will be used. - - The process is as follows: - 1. Gather MoleculeDocs by species hash - 2. For each molecule, group all tasks by solvent. - 3. For each solvent, grab the best TaskDoc (doc with elecrtric dipole/multipole information - that has the highest level of theory with the lowest electronic energy) for the molecule - 4. Convert TaskDoc to ElectricMultipoleDoc - """ - - def __init__( - self, - tasks: Store, - molecules: Store, - multipoles: Store, - query: Optional[Dict] = None, - settings: Optional[EmmetBuildSettings] = None, - **kwargs, - ): - self.tasks = tasks - self.molecules = molecules - self.multipoles = multipoles - self.query = query if query else dict() - self.settings = EmmetBuildSettings.autoload(settings) - self.kwargs = kwargs - - super().__init__(sources=[tasks, molecules], targets=[multipoles], **kwargs) - # Uncomment in case of issue with mrun not connecting automatically to collections - # for i in [self.tasks, self.molecules, self.multipoles]: - # try: - # i.connect() - # except Exception as e: - # print("Could not connect,", e) - - def ensure_indexes(self): - """ - Ensures indices on the collections needed for building - """ - - # Basic search index for tasks - self.tasks.ensure_index("task_id") - self.tasks.ensure_index("last_updated") - self.tasks.ensure_index("state") - self.tasks.ensure_index("formula_alphabetical") - self.tasks.ensure_index("species_hash") - - # Search index for molecules - self.molecules.ensure_index("molecule_id") - self.molecules.ensure_index("last_updated") - self.molecules.ensure_index("task_ids") - self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") - - # Search index for electric - self.multipoles.ensure_index("method") - self.multipoles.ensure_index("molecule_id") - self.multipoles.ensure_index("task_id") - self.multipoles.ensure_index("solvent") - self.multipoles.ensure_index("lot_solvent") - self.multipoles.ensure_index("property_id") - self.multipoles.ensure_index("last_updated") - self.multipoles.ensure_index("formula_alphabetical") - - def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover - """Prechunk the builder for distributed computation""" - - temp_query = dict(self.query) - temp_query["deprecated"] = False - - self.logger.info("Finding documents to process") - all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) - ) - - processed_docs = set([e for e in self.multipoles.distinct("molecule_id")]) - to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] - for d in all_mols - if d[self.molecules.key] in to_process_docs - } - - N = ceil(len(to_process_hashes) / number_splits) - - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} - - def get_items(self) -> Iterator[List[Dict]]: - """ - Gets all items to process into multipole documents. - This does no datetime checking; relying on on whether - task_ids are included in the multipoles Store - - Returns: - generator or list relevant tasks and molecules to process into documents - """ - - self.logger.info("Electric multipoles builder started") - self.logger.info("Setting indexes") - self.ensure_indexes() - - # Save timestamp to mark buildtime - self.timestamp = datetime.utcnow() - - # Get all processed molecules - temp_query = dict(self.query) - temp_query["deprecated"] = False - - self.logger.info("Finding documents to process") - all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) - ) - - processed_docs = set([e for e in self.multipoles.distinct("molecule_id")]) - to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] - for d in all_mols - if d[self.molecules.key] in to_process_docs - } - - self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") - - # Set total for builder bars to have a total - self.total = len(to_process_hashes) - - for shash in to_process_hashes: - mol_query = dict(temp_query) - mol_query["species_hash"] = shash - molecules = list(self.molecules.query(criteria=mol_query)) - - yield molecules - - def process_item(self, items: List[Dict]) -> List[Dict]: - """ - Process the tasks into ElectricMultipoleDocs - - Args: - tasks List[Dict] : a list of MoleculeDocs in dict form - - Returns: - [dict] : a list of new electric multipole docs - """ - - mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash - mol_ids = [m.molecule_id for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") - - multipole_docs = list() - - for mol in mols: - # Relevant tasks are those with the correct charge and spin - # for which there are AT LEAST electric dipoles present - # (ideally, multipole information would also be present) - multip_entries = [ - e - for e in mol.entries - if e["charge"] == mol.charge - and e["spin_multiplicity"] == mol.spin_multiplicity - and (e["output"].get("dipoles") is not None) - ] - - # Organize by solvent environment - by_solvent = defaultdict(list) - for entry in multip_entries: - by_solvent[entry["solvent"]].append(entry) - - for solvent, entries in by_solvent.items(): - # No documents with enthalpy and entropy - if len(entries) == 0: - continue - else: - best = sorted( - entries, - key=lambda x: ( - sum(evaluate_lot(x["level_of_theory"])), - x["energy"], - ), - )[0] - task = best["task_id"] - - tdoc = self.tasks.query_one( - { - "task_id": task, - "species_hash": shash, - "orig": {"$exists": True}, - } - ) - - if tdoc is None: - try: - tdoc = self.tasks.query_one( - { - "task_id": int(task), - "species_hash": shash, - "orig": {"$exists": True}, - } - ) - except ValueError: - tdoc = None - - if tdoc is None: - continue - - task_doc = TaskDocument(**tdoc) - - if task_doc is None: - continue - - multipole_doc = ElectricMultipoleDoc.from_task( - task_doc, molecule_id=mol.molecule_id, deprecated=False - ) - multipole_docs.append(multipole_doc) - - self.logger.debug( - f"Produced {len(multipole_docs)} electric multipole docs for {shash}" - ) - - return jsanitize([doc.model_dump() for doc in multipole_docs], allow_bson=True) - - def update_targets(self, items: List[List[Dict]]): - """ - Inserts the new documents into the multipoles collection - - Args: - items [[dict]]: A list of documents to update - """ - - docs = list(chain.from_iterable(items)) # type: ignore - - # Add timestamp - for item in docs: - item.update( - { - "_bt": self.timestamp, - } - ) - - molecule_ids = list({item["molecule_id"] for item in docs}) - - if len(items) > 0: - self.logger.info(f"Updating {len(docs)} electric multipole documents") - self.multipoles.remove_docs({self.multipoles.key: {"$in": molecule_ids}}) - # Neither molecule_id nor method need to be unique, but the combination must be - self.multipoles.update( - docs=docs, - key=["molecule_id", "solvent"], - ) - else: - self.logger.info("No items to update") diff --git a/emmet-builders/emmet/builders/molecules/metal_binding.py b/emmet-builders/emmet/builders/molecules/metal_binding.py index e74e80007c..68c119ac8d 100644 --- a/emmet-builders/emmet/builders/molecules/metal_binding.py +++ b/emmet-builders/emmet/builders/molecules/metal_binding.py @@ -44,7 +44,7 @@ class MetalBindingBuilder(Builder): will be used. The process is as follows: - 1. Gather MoleculeDocs by species hash + 1. Gather MoleculeDocs by formula 2. For each molecule, first identify if there are any metals. If not, then no MetalBindingDoc can be made. If so, then identify the possible solvents that can be used to generate MetalBindingDocs 3. For each combination of Molecule ID and solvent, search for additional documents: @@ -111,7 +111,6 @@ def ensure_indexes(self): self.molecules.ensure_index("last_updated") self.molecules.ensure_index("task_ids") self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") # Search index for charges self.charges.ensure_index("molecule_id") @@ -169,23 +168,23 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.metal_binding.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } - N = ceil(len(to_process_hashes) / number_splits) + N = ceil(len(to_process_forms) / number_splits) - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + for formula_chunk in grouper(to_process_forms, N): + yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}} def get_items(self) -> Iterator[List[Dict]]: """ @@ -208,26 +207,28 @@ def get_items(self) -> Iterator[List[Dict]]: self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.metal_binding.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") + self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") # Set total for builder bars to have a total - self.total = len(to_process_hashes) + self.total = len(to_process_forms) - for shash in to_process_hashes: + for formula in to_process_forms: mol_query = dict(temp_query) - mol_query["species_hash"] = shash + mol_query["formula_alphabetical"] = formula molecules = list(self.molecules.query(criteria=mol_query)) yield molecules @@ -244,9 +245,9 @@ def process_item(self, items: List[Dict]) -> List[Dict]: """ mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash + formula = mols[0].formula_alphabetical mol_ids = [m.molecule_id for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") + self.logger.debug(f"Processing {formula} : {mol_ids}") binding_docs = list() @@ -486,7 +487,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: binding_docs.append(doc) self.logger.debug( - f"Produced {len(binding_docs)} metal binding docs for {shash}" + f"Produced {len(binding_docs)} metal binding docs for {formula}" ) return jsanitize([doc.model_dump() for doc in binding_docs], allow_bson=True) diff --git a/emmet-builders/emmet/builders/molecules/orbitals.py b/emmet-builders/emmet/builders/molecules/orbitals.py index 8741da6f72..c6ece5cc4e 100644 --- a/emmet-builders/emmet/builders/molecules/orbitals.py +++ b/emmet-builders/emmet/builders/molecules/orbitals.py @@ -27,7 +27,7 @@ class OrbitalBuilder(Builder): each solvent available). The process is as follows: - 1. Gather MoleculeDocs by species hash + 1. Gather MoleculeDocs by formula 2. For each doc, sort tasks by solvent 3. For each solvent, grab the best TaskDoc (including NBO data using the highest level of theory with lowest electronic energy for the @@ -69,14 +69,12 @@ def ensure_indexes(self): self.tasks.ensure_index("last_updated") self.tasks.ensure_index("state") self.tasks.ensure_index("formula_alphabetical") - self.tasks.ensure_index("species_hash") # Search index for molecules self.molecules.ensure_index("molecule_id") self.molecules.ensure_index("last_updated") self.molecules.ensure_index("task_ids") self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") # Search index for orbitals self.orbitals.ensure_index("molecule_id") @@ -95,23 +93,23 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.orbitals.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } - N = ceil(len(to_process_hashes) / number_splits) + N = ceil(len(to_process_forms) / number_splits) - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + for formula_chunk in grouper(to_process_forms, N): + yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}} def get_items(self) -> Iterator[List[Dict]]: """ @@ -136,26 +134,28 @@ def get_items(self) -> Iterator[List[Dict]]: self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.orbitals.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") + self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") # Set total for builder bars to have a total - self.total = len(to_process_hashes) + self.total = len(to_process_forms) - for shash in to_process_hashes: + for formula in to_process_forms: mol_query = dict(temp_query) - mol_query["species_hash"] = shash + mol_query["formula_alphabetical"] = formula molecules = list(self.molecules.query(criteria=mol_query)) yield molecules @@ -172,9 +172,9 @@ def process_item(self, items: List[Dict]) -> List[Dict]: """ mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash + formula = mols[0].formula_alphabetical mol_ids = [m.molecule_id for m in mols] - self.logger.info(f"Processing {shash} : {mol_ids}") + self.logger.info(f"Processing {formula} : {mol_ids}") orbital_docs = list() @@ -221,7 +221,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": task, - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -231,7 +231,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": int(task), - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -253,7 +253,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: if orbital_doc is not None: orbital_docs.append(orbital_doc) - self.logger.debug(f"Produced {len(orbital_docs)} orbital docs for {shash}") + self.logger.debug(f"Produced {len(orbital_docs)} orbital docs for {formula}") return jsanitize([doc.model_dump() for doc in orbital_docs], allow_bson=True) diff --git a/emmet-builders/emmet/builders/molecules/redox.py b/emmet-builders/emmet/builders/molecules/redox.py index 01e35b6a17..a1780d7e8b 100644 --- a/emmet-builders/emmet/builders/molecules/redox.py +++ b/emmet-builders/emmet/builders/molecules/redox.py @@ -30,7 +30,7 @@ class RedoxBuilder(Builder): from a MoleculeDoc (lowest electronic energy, highest level of theory). The process is as follows: - 1. Gather MoleculeDocs by species hash + 1. Gather MoleculeDocs by formula 2. Further group based on (covalent) isomorphism and charge 3. For each MoleculeDoc: 3a. Identify relevant MoleculeThermoDocs @@ -81,14 +81,12 @@ def ensure_indexes(self): self.tasks.ensure_index("last_updated") self.tasks.ensure_index("state") self.tasks.ensure_index("formula_alphabetical") - self.tasks.ensure_index("species_hash") # Search index for molecules self.molecules.ensure_index("molecule_id") self.molecules.ensure_index("last_updated") self.molecules.ensure_index("task_ids") self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") # Search index for thermo self.thermo.ensure_index("molecule_id") @@ -115,23 +113,23 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.redox.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } - N = ceil(len(to_process_hashes) / number_splits) + N = ceil(len(to_process_forms) / number_splits) - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + for formula_chunk in grouper(to_process_forms, N): + yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}} def get_items(self) -> Iterator[List[Dict]]: """ @@ -156,26 +154,28 @@ def get_items(self) -> Iterator[List[Dict]]: self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.redox.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") + self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") # Set total for builder bars to have a total - self.total = len(to_process_hashes) + self.total = len(to_process_forms) - for shash in to_process_hashes: + for formula in to_process_forms: mol_query = dict(temp_query) - mol_query["species_hash"] = shash + mol_query["formula_alphabetical"] = formula molecules = list(self.molecules.query(criteria=mol_query)) yield molecules @@ -192,9 +192,9 @@ def process_item(self, items: List[Dict]) -> List[Dict]: """ mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash + formula = mols[0].formula_alphabetical mol_ids = [m.molecule_id for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") + self.logger.debug(f"Processing {formula} : {mol_ids}") redox_docs = list() @@ -220,7 +220,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: e["task_id"] for e in gg.entries if e["charge"] == gg.charge + 1 - and e["task_type"] in ["Single Point", "Force"] + and e["task_type"] == "Single Point" and e["output"].get("final_energy") ] ie_tasks = list() @@ -228,7 +228,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": i, - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -238,7 +238,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": int(i), - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -254,7 +254,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: e["task_id"] for e in gg.entries if e["charge"] == gg.charge - 1 - and e["task_type"] in ["Single Point", "Force"] + and e["task_type"] == "Single Point" and e["output"].get("final_energy") ] ea_tasks = list() @@ -262,7 +262,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": i, - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -272,7 +272,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": int(i), - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -354,7 +354,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: ) ) - self.logger.debug(f"Produced {len(redox_docs)} redox docs for {shash}") + self.logger.debug(f"Produced {len(redox_docs)} redox docs for {formula}") return jsanitize( [doc.model_dump() for doc in redox_docs if doc is not None], allow_bson=True diff --git a/emmet-builders/emmet/builders/molecules/summary.py b/emmet-builders/emmet/builders/molecules/summary.py index 8633bd5dfe..e36bfcd9c5 100644 --- a/emmet-builders/emmet/builders/molecules/summary.py +++ b/emmet-builders/emmet/builders/molecules/summary.py @@ -36,7 +36,6 @@ def __init__( charges: Store, spins: Store, bonds: Store, - multipoles: Store, metal_binding: Store, orbitals: Store, redox: Store, @@ -51,7 +50,6 @@ def __init__( self.charges = charges self.spins = spins self.bonds = bonds - self.multipoles = multipoles self.metal_binding = metal_binding self.orbitals = orbitals self.redox = redox @@ -68,7 +66,6 @@ def __init__( charges, spins, bonds, - multipoles, metal_binding, orbitals, redox, @@ -84,7 +81,6 @@ def __init__( # self.charges, # self.spins, # self.bonds, - # self.multipoles, # self.metal_binding, # self.orbitals, # self.redox, @@ -107,7 +103,6 @@ def ensure_indexes(self): self.molecules.ensure_index("last_updated") self.molecules.ensure_index("task_ids") self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") # Search index for charges self.charges.ensure_index("molecule_id") @@ -139,15 +134,6 @@ def ensure_indexes(self): self.bonds.ensure_index("last_updated") self.bonds.ensure_index("formula_alphabetical") - # Search index for multipoles - self.multipoles.ensure_index("molecule_id") - self.multipoles.ensure_index("task_id") - self.multipoles.ensure_index("solvent") - self.multipoles.ensure_index("lot_solvent") - self.multipoles.ensure_index("property_id") - self.multipoles.ensure_index("last_updated") - self.multipoles.ensure_index("formula_alphabetical") - # Search index for metal_binding self.metal_binding.ensure_index("molecule_id") self.metal_binding.ensure_index("solvent") @@ -206,23 +192,23 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.summary.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } - N = ceil(len(to_process_hashes) / number_splits) + N = ceil(len(to_process_forms) / number_splits) - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + for formula_chunk in grouper(to_process_forms, N): + yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}} def get_items(self) -> Iterator[List[Dict]]: """ @@ -247,26 +233,28 @@ def get_items(self) -> Iterator[List[Dict]]: self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.summary.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") + self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") # Set total for builder bars to have a total - self.total = len(to_process_hashes) + self.total = len(to_process_forms) - for shash in to_process_hashes: + for formula in to_process_forms: mol_query = dict(temp_query) - mol_query["species_hash"] = shash + mol_query["formula_alphabetical"] = formula molecules = list(self.molecules.query(criteria=mol_query)) yield molecules @@ -304,12 +292,12 @@ def _group_docs(docs: List[Dict[str, Any]], by_method: bool = False): else: grouped[solvent][method] = doc - return grouped + return (grouped, by_method) mols = items - shash = mols[0]["species_hash"] + formula = mols[0]["formula_alphabetical"] mol_ids = [m["molecule_id"] for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") + self.logger.debug(f"Processing {formula} : {mol_ids}") summary_docs = list() @@ -330,9 +318,6 @@ def _group_docs(docs: List[Dict[str, Any]], by_method: bool = False): "metal_binding": _group_docs( list(self.metal_binding.query({"molecule_id": mol_id})), True ), - "multipole_moments": _group_docs( - list(self.multipoles.query({"molecule_id": mol_id})), False - ), "orbitals": _group_docs( list(self.orbitals.query({"molecule_id": mol_id})), False ), @@ -363,7 +348,7 @@ def _group_docs(docs: List[Dict[str, Any]], by_method: bool = False): summary_doc = MoleculeSummaryDoc.from_docs(molecule_id=mol_id, docs=d) summary_docs.append(summary_doc) - self.logger.debug(f"Produced {len(summary_docs)} summary docs for {shash}") + self.logger.debug(f"Produced {len(summary_docs)} summary docs for {formula}") return jsanitize([doc.model_dump() for doc in summary_docs], allow_bson=True) diff --git a/emmet-builders/emmet/builders/molecules/thermo.py b/emmet-builders/emmet/builders/molecules/thermo.py index d9ed12be31..9495dbcffd 100644 --- a/emmet-builders/emmet/builders/molecules/thermo.py +++ b/emmet-builders/emmet/builders/molecules/thermo.py @@ -84,7 +84,7 @@ class ThermoBuilder(Builder): single-point energy corrections. Before any documents are constructed, the following steps are taken: - 1. Gather MoleculeDocs by species hash + 1. Gather MoleculeDocs by formula 2. For each doc, identify tasks with thermodynamic information such as zero-point energy, enthalpy, and entropy. Collect these "documents including complete thermodynamics" (DICTs). @@ -148,14 +148,12 @@ def ensure_indexes(self): self.tasks.ensure_index("last_updated") self.tasks.ensure_index("state") self.tasks.ensure_index("formula_alphabetical") - self.tasks.ensure_index("species_hash") # Search index for molecules self.molecules.ensure_index("molecule_id") self.molecules.ensure_index("last_updated") self.molecules.ensure_index("task_ids") self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") # Search index for thermo self.thermo.ensure_index("molecule_id") @@ -174,23 +172,23 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.thermo.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } - N = ceil(len(to_process_hashes) / number_splits) + N = ceil(len(to_process_forms) / number_splits) - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + for formula_chunk in grouper(to_process_forms, N): + yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}} def get_items(self) -> Iterator[List[Dict]]: """ @@ -215,26 +213,28 @@ def get_items(self) -> Iterator[List[Dict]]: self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.thermo.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") + self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") # Set total for builder bars to have a total - self.total = len(to_process_hashes) + self.total = len(to_process_forms) - for shash in to_process_hashes: + for formula in to_process_forms: mol_query = dict(temp_query) - mol_query["species_hash"] = shash + mol_query["formula_alphabetical"] = formula molecules = list(self.molecules.query(criteria=mol_query)) yield molecules @@ -273,9 +273,9 @@ def _add_single_atom_enthalpy_entropy( return doc mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash + formula = mols[0].formula_alphabetical mol_ids = [m.molecule_id for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") + self.logger.debug(f"Processing {formula} : {mol_ids}") thermo_docs = list() @@ -334,7 +334,7 @@ def _add_single_atom_enthalpy_entropy( tdoc = self.tasks.query_one( { "task_id": task, - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -344,7 +344,7 @@ def _add_single_atom_enthalpy_entropy( tdoc = self.tasks.query_one( { "task_id": int(task), - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -465,7 +465,7 @@ def _add_single_atom_enthalpy_entropy( sorted(with_eval_e, key=lambda x: (x[1], x[2]))[0][0] ) - self.logger.debug(f"Produced {len(thermo_docs)} thermo docs for {shash}") + self.logger.debug(f"Produced {len(thermo_docs)} thermo docs for {formula}") return jsanitize([doc.model_dump() for doc in thermo_docs], allow_bson=True) diff --git a/emmet-builders/emmet/builders/molecules/trajectory.py b/emmet-builders/emmet/builders/molecules/trajectory.py deleted file mode 100644 index 2450af736f..0000000000 --- a/emmet-builders/emmet/builders/molecules/trajectory.py +++ /dev/null @@ -1,525 +0,0 @@ -from collections import defaultdict -from datetime import datetime -from itertools import chain -from math import ceil -from typing import Optional, Iterable, Iterator, List, Dict - -from maggma.builders import Builder -from maggma.core import Store -from maggma.utils import grouper - -from emmet.core.qchem.task import TaskDocument -from emmet.core.qchem.molecule import MoleculeDoc, evaluate_lot -from emmet.core.molecules.trajectory import ForcesDoc, TrajectoryDoc -from emmet.core.utils import jsanitize -from emmet.builders.settings import EmmetBuildSettings - - -__author__ = "Evan Spotte-Smith" - -SETTINGS = EmmetBuildSettings() - - -class ForcesBuilder(Builder): - """ - The ForcesBuilder extracts the highest-quality force data from a - MoleculeDoc (lowest electronic energy, highest level of theory for - each solvent available). - - The process is as follows: - 1. Gather MoleculeDocs by species hash - 2. For each doc, sort tasks by solvent - 3. For each solvent, grab the best TaskDoc (doc with force - information that has the highest level of theory with lowest - electronic energy for the molecule) - 4. Convert TaskDoc to ForcesDoc - - """ - - def __init__( - self, - tasks: Store, - molecules: Store, - forces: Store, - query: Optional[Dict] = None, - settings: Optional[EmmetBuildSettings] = None, - **kwargs, - ): - self.tasks = tasks - self.molecules = molecules - self.forces = forces - self.query = query if query else dict() - self.settings = EmmetBuildSettings.autoload(settings) - self.kwargs = kwargs - - super().__init__(sources=[tasks, molecules], targets=[forces], **kwargs) - # Uncomment in case of issue with mrun not connecting automatically to collections - # for i in [self.tasks, self.molecules, self.forces]: - # try: - # i.connect() - # except Exception as e: - # print("Could not connect,", e) - - def ensure_indexes(self): - """ - Ensures indices on the collections needed for building - """ - - # Basic search index for tasks - self.tasks.ensure_index("task_id") - self.tasks.ensure_index("last_updated") - self.tasks.ensure_index("state") - self.tasks.ensure_index("formula_alphabetical") - self.tasks.ensure_index("species_hash") - - # Search index for molecules - self.molecules.ensure_index("molecule_id") - self.molecules.ensure_index("last_updated") - self.molecules.ensure_index("task_ids") - self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") - - # Search index for force properties - self.forces.ensure_index("molecule_id") - self.forces.ensure_index("task_id") - self.forces.ensure_index("solvent") - self.forces.ensure_index("lot_solvent") - self.forces.ensure_index("property_id") - self.forces.ensure_index("last_updated") - self.forces.ensure_index("formula_alphabetical") - - def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover - """Prechunk the builder for distributed computation""" - - temp_query = dict(self.query) - temp_query["deprecated"] = False - - self.logger.info("Finding documents to process") - all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) - ) - - processed_docs = set([e for e in self.forces.distinct("molecule_id")]) - to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] - for d in all_mols - if d[self.molecules.key] in to_process_docs - } - - N = ceil(len(to_process_hashes) / number_splits) - - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} - - def get_items(self) -> Iterator[List[Dict]]: - """ - Gets all items to process into force documents. - This does no datetime checking; relying on on whether - task_ids are included in the forces Store - - Returns: - generator or list relevant tasks and molecules to process into documents - """ - - self.logger.info("Forces builder started") - self.logger.info("Setting indexes") - self.ensure_indexes() - - # Save timestamp to mark buildtime - self.timestamp = datetime.utcnow() - - # Get all processed molecules - temp_query = dict(self.query) - temp_query["deprecated"] = False - - self.logger.info("Finding documents to process") - all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) - ) - - processed_docs = set([e for e in self.forces.distinct("molecule_id")]) - to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] - for d in all_mols - if d[self.molecules.key] in to_process_docs - } - - self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") - - # Set total for builder bars to have a total - self.total = len(to_process_hashes) - - for shash in to_process_hashes: - mol_query = dict(temp_query) - mol_query["species_hash"] = shash - molecules = list(self.molecules.query(criteria=mol_query)) - - yield molecules - - def process_item(self, items: List[Dict]) -> List[Dict]: - """ - Process the tasks into ForcesDoc - - Args: - items List[Dict] : a list of MoleculeDocs in dict form - - Returns: - [dict] : a list of new forces docs - """ - - mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash - mol_ids = [m.molecule_id for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") - - force_docs = list() - - for mol in mols: - force_entries = [ - e - for e in mol.entries - if e["charge"] == mol.charge and e["task_type"] == "Force" - ] - - # Organize by solvent environment - by_solvent = defaultdict(list) - for entry in force_entries: - by_solvent[entry["solvent"]].append(entry) - - for solvent, entries in by_solvent.items(): - # No force calculations - if len(entries) == 0: - continue - else: - best = sorted( - entries, - key=lambda x: ( - sum(evaluate_lot(x["level_of_theory"])), - x["energy"], - ), - )[0] - task = best["task_id"] - - tdoc = self.tasks.query_one( - { - "task_id": task, - "species_hash": shash, - "orig": {"$exists": True}, - } - ) - - if tdoc is None: - try: - tdoc = self.tasks.query_one( - { - "task_id": int(task), - "species_hash": shash, - "orig": {"$exists": True}, - } - ) - except ValueError: - tdoc = None - - if tdoc is None: - continue - - task_doc = TaskDocument(**tdoc) - - if task_doc is None: - continue - - force_doc = ForcesDoc.from_task( - task_doc, molecule_id=mol.molecule_id, deprecated=False - ) - force_docs.append(force_doc) - - self.logger.debug(f"Produced {len(force_docs)} force docs for {shash}") - - return jsanitize([doc.model_dump() for doc in force_docs], allow_bson=True) - - def update_targets(self, items: List[List[Dict]]): - """ - Inserts the new force docs into the forces collection - - Args: - items [[dict]]: A list of documents to update - """ - - docs = list(chain.from_iterable(items)) # type: ignore - - # Add timestamp - for item in docs: - item.update( - { - "_bt": self.timestamp, - } - ) - - molecule_ids = list({item["molecule_id"] for item in docs}) - - if len(items) > 0: - self.logger.info(f"Updating {len(docs)} force documents") - self.forces.remove_docs({self.forces.key: {"$in": molecule_ids}}) - self.forces.update( - docs=docs, - key=["molecule_id", "solvent"], - ) - else: - self.logger.info("No items to update") - - -class TrajectoryBuilder(Builder): - """ - The TrajectoryBuilder extracts the highest-quality optimization trajectory data from a - MoleculeDoc. In general, this will mean that the geometry optimization calculation(s) - corresponding to the structure(s) that make up this molecule will be used to extract - optimization trajectories. - - The process is as follows: - 1. Gather MoleculeDocs by species hash - 2. For each doc, sort tasks by solvent - 3. For each solvent, grab the best TaskDoc (geometry optimization calculation - that has the highest level of theory with lowest - electronic energy for the molecule) - 4. Convert TaskDoc to TrajectoryDoc - """ - - def __init__( - self, - tasks: Store, - molecules: Store, - trajectories: Store, - query: Optional[Dict] = None, - settings: Optional[EmmetBuildSettings] = None, - **kwargs, - ): - self.tasks = tasks - self.molecules = molecules - self.trajectories = trajectories - self.query = query if query else dict() - self.settings = EmmetBuildSettings.autoload(settings) - self.kwargs = kwargs - - super().__init__(sources=[tasks, molecules], targets=[trajectories], **kwargs) - # Uncomment in case of issue with mrun not connecting automatically to collections - # for i in [self.tasks, self.molecules, self.trajectories]: - # try: - # i.connect() - # except Exception as e: - # print("Could not connect,", e) - - def ensure_indexes(self): - """ - Ensures indices on the collections needed for building - """ - - # Basic search index for tasks - self.tasks.ensure_index("task_id") - self.tasks.ensure_index("last_updated") - self.tasks.ensure_index("state") - self.tasks.ensure_index("formula_alphabetical") - self.tasks.ensure_index("species_hash") - - # Search index for molecules - self.molecules.ensure_index("molecule_id") - self.molecules.ensure_index("last_updated") - self.molecules.ensure_index("task_ids") - self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") - - # Search index for geometry optimization trajectory properties - self.trajectories.ensure_index("molecule_id") - self.trajectories.ensure_index("task_id") - self.trajectories.ensure_index("solvent") - self.trajectories.ensure_index("lot_solvent") - self.trajectories.ensure_index("property_id") - self.trajectories.ensure_index("last_updated") - self.trajectories.ensure_index("formula_alphabetical") - - def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover - """Prechunk the builder for distributed computation""" - - temp_query = dict(self.query) - temp_query["deprecated"] = False - - self.logger.info("Finding documents to process") - all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) - ) - - processed_docs = set([e for e in self.trajectories.distinct("molecule_id")]) - to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] - for d in all_mols - if d[self.molecules.key] in to_process_docs - } - - N = ceil(len(to_process_hashes) / number_splits) - - for hash_chunk in grouper(to_process_hashes, N): - yield {"query": {"species_hash": {"$in": list(hash_chunk)}}} - - def get_items(self) -> Iterator[List[Dict]]: - """ - Gets all items to process into trajectory documents. - This does no datetime checking; relying on on whether - task_ids are included in the forces Store - - Returns: - generator or list relevant tasks and molecules to process into documents - """ - - self.logger.info("Trajectories builder started") - self.logger.info("Setting indexes") - self.ensure_indexes() - - # Save timestamp to mark buildtime - self.timestamp = datetime.utcnow() - - # Get all processed molecules - temp_query = dict(self.query) - temp_query["deprecated"] = False - - self.logger.info("Finding documents to process") - all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) - ) - - processed_docs = set([e for e in self.trajectories.distinct("molecule_id")]) - to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] - for d in all_mols - if d[self.molecules.key] in to_process_docs - } - - self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") - - # Set total for builder bars to have a total - self.total = len(to_process_hashes) - - for shash in to_process_hashes: - mol_query = dict(temp_query) - mol_query["species_hash"] = shash - molecules = list(self.molecules.query(criteria=mol_query)) - - yield molecules - - def process_item(self, items: List[Dict]) -> List[Dict]: - """ - Process the tasks into TrajectoryDocs - - Args: - items List[Dict] : a list of MoleculeDocs in dict form - - Returns: - [dict] : a list of new trajectory docs - """ - - mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash - mol_ids = [m.molecule_id for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") - - trajectory_docs = list() - - for mol in mols: - entries = mol.best_entries - - # Organize by solvent environment - by_solvent = defaultdict(list) - for entry in entries.values(): - by_solvent[entry["solvent"]].append(entry) - - for solvent, entries in by_solvent.items(): - # No "best" entry - shouldn't happen, but just in case - if len(entries) == 0: - continue - else: - # In case there are multiple optimized structures with the same solvent but different LOT - best = sorted( - entries, - key=lambda x: ( - sum(evaluate_lot(x["level_of_theory"])), - x["energy"], - ), - )[0] - task = best["task_id"] - - tdoc = self.tasks.query_one( - { - "task_id": task, - "species_hash": shash, - "orig": {"$exists": True}, - } - ) - - if tdoc is None: - try: - tdoc = self.tasks.query_one( - { - "task_id": int(task), - "species_hash": shash, - "orig": {"$exists": True}, - } - ) - except ValueError: - tdoc = None - - if tdoc is None: - continue - - task_doc = TaskDocument(**tdoc) - - if task_doc is None: - continue - - trajectory_doc = TrajectoryDoc.from_task( - task_doc, molecule_id=mol.molecule_id, deprecated=False - ) - trajectory_docs.append(trajectory_doc) - - self.logger.debug( - f"Produced {len(trajectory_docs)} trajectory docs for {shash}" - ) - - return jsanitize([doc.model_dump() for doc in trajectory_docs], allow_bson=True) - - def update_targets(self, items: List[List[Dict]]): - """ - Inserts the new force docs into the trajectories collection - - Args: - items [[dict]]: A list of documents to update - """ - - docs = list(chain.from_iterable(items)) # type: ignore - - # Add timestamp - for item in docs: - item.update( - { - "_bt": self.timestamp, - } - ) - - molecule_ids = list({item["molecule_id"] for item in docs}) - - if len(items) > 0: - self.logger.info(f"Updating {len(docs)} trajectory documents") - self.trajectories.remove_docs( - {self.trajectories.key: {"$in": molecule_ids}} - ) - self.trajectories.update( - docs=docs, - key=["molecule_id", "solvent"], - ) - else: - self.logger.info("No items to update") diff --git a/emmet-builders/emmet/builders/molecules/vibration.py b/emmet-builders/emmet/builders/molecules/vibration.py index c9ce89218c..39c4ecae10 100644 --- a/emmet-builders/emmet/builders/molecules/vibration.py +++ b/emmet-builders/emmet/builders/molecules/vibration.py @@ -27,7 +27,7 @@ class VibrationBuilder(Builder): each solvent available). The process is as follows: - 1. Gather MoleculeDocs by species hash + 1. Gather MoleculeDocs by formula 2. For each doc, sort tasks by solvent 3. For each solvent, grab the best TaskDoc (doc with vibrational information that has the highest level of theory with lowest @@ -73,14 +73,12 @@ def ensure_indexes(self): self.tasks.ensure_index("last_updated") self.tasks.ensure_index("state") self.tasks.ensure_index("formula_alphabetical") - self.tasks.ensure_index("species_hash") # Search index for molecules self.molecules.ensure_index("molecule_id") self.molecules.ensure_index("last_updated") self.molecules.ensure_index("task_ids") self.molecules.ensure_index("formula_alphabetical") - self.molecules.ensure_index("species_hash") # Search index for vibrational properties self.vibes.ensure_index("molecule_id") @@ -99,23 +97,23 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.vibes.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } - N = ceil(len(to_process_hashes) / number_splits) + N = ceil(len(to_process_forms) / number_splits) - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + for formula_chunk in grouper(to_process_forms, N): + yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}} def get_items(self) -> Iterator[List[Dict]]: """ @@ -140,26 +138,28 @@ def get_items(self) -> Iterator[List[Dict]]: self.logger.info("Finding documents to process") all_mols = list( - self.molecules.query(temp_query, [self.molecules.key, "species_hash"]) + self.molecules.query( + temp_query, [self.molecules.key, "formula_alphabetical"] + ) ) processed_docs = set([e for e in self.vibes.distinct("molecule_id")]) to_process_docs = {d[self.molecules.key] for d in all_mols} - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_mols if d[self.molecules.key] in to_process_docs } self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") + self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") # Set total for builder bars to have a total - self.total = len(to_process_hashes) + self.total = len(to_process_forms) - for shash in to_process_hashes: + for formula in to_process_forms: mol_query = dict(temp_query) - mol_query["species_hash"] = shash + mol_query["formula_alphabetical"] = formula molecules = list(self.molecules.query(criteria=mol_query)) yield molecules @@ -176,9 +176,9 @@ def process_item(self, items: List[Dict]) -> List[Dict]: """ mols = [MoleculeDoc(**item) for item in items] - shash = mols[0].species_hash + formula = mols[0].formula_alphabetical mol_ids = [m.molecule_id for m in mols] - self.logger.debug(f"Processing {shash} : {mol_ids}") + self.logger.debug(f"Processing {formula} : {mol_ids}") vibe_docs = list() @@ -213,7 +213,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": task, - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -223,7 +223,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: tdoc = self.tasks.query_one( { "task_id": int(task), - "species_hash": shash, + "formula_alphabetical": formula, "orig": {"$exists": True}, } ) @@ -243,7 +243,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: ) vibe_docs.append(vibe_doc) - self.logger.debug(f"Produced {len(vibe_docs)} vibration docs for {shash}") + self.logger.debug(f"Produced {len(vibe_docs)} vibration docs for {formula}") return jsanitize([doc.model_dump() for doc in vibe_docs], allow_bson=True) diff --git a/emmet-builders/emmet/builders/qchem/molecules.py b/emmet-builders/emmet/builders/qchem/molecules.py index 90783a9f88..4e1e1a9894 100644 --- a/emmet-builders/emmet/builders/qchem/molecules.py +++ b/emmet-builders/emmet/builders/qchem/molecules.py @@ -138,7 +138,6 @@ def ensure_indexes(self): self.tasks.ensure_index("formula_alphabetical") self.tasks.ensure_index("smiles") self.tasks.ensure_index("species_hash") - self.tasks.ensure_index("coord_hash") # Search index for molecules self.assoc.ensure_index("molecule_id") @@ -166,9 +165,7 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover N = ceil(len(to_process_hashes) / number_splits) for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + yield {"query": {"species_hash": {"$in": list(hash_chunk)}}} def get_items(self) -> Iterator[List[TaskDocument]]: """ @@ -393,7 +390,6 @@ def ensure_indexes(self): self.assoc.ensure_index("last_updated") self.assoc.ensure_index("task_ids") self.assoc.ensure_index("formula_alphabetical") - self.assoc.ensure_index("species_hash") # Search index for molecules self.molecules.ensure_index("molecule_id") @@ -437,18 +433,16 @@ def prechunk(self, number_splits: int) -> Iterable[Dict]: # pragma: no cover xyz_species_id_map[d[self.assoc.key]] = this_id to_process_docs = assoc_ids - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_assoc if xyz_species_id_map[d[self.assoc.key]] in to_process_docs } - N = ceil(len(to_process_hashes) / number_splits) + N = ceil(len(to_process_forms) / number_splits) - for hash_chunk in grouper(to_process_hashes, N): - query = dict(temp_query) - query["species_hash"] = {"$in": list(hash_chunk)} - yield {"query": query} + for formula_chunk in grouper(to_process_forms, N): + yield {"query": {"formula_alphabetical": {"$in": list(formula_chunk)}}} def get_items(self) -> Iterator[List[Dict]]: """ @@ -501,21 +495,21 @@ def get_items(self) -> Iterator[List[Dict]]: xyz_species_id_map[d[self.assoc.key]] = this_id to_process_docs = assoc_ids - processed_docs - to_process_hashes = { - d["species_hash"] + to_process_forms = { + d["formula_alphabetical"] for d in all_assoc if xyz_species_id_map[d[self.assoc.key]] in to_process_docs } self.logger.info(f"Found {len(to_process_docs)} unprocessed documents") - self.logger.info(f"Found {len(to_process_hashes)} unprocessed hashes") + self.logger.info(f"Found {len(to_process_forms)} unprocessed formulas") # Set total for builder bars to have a total - self.total = len(to_process_hashes) + self.total = len(to_process_forms) - for shash in to_process_hashes: + for formula in to_process_forms: assoc_query = dict(temp_query) - assoc_query["species_hash"] = shash + assoc_query["formula_alphabetical"] = formula assoc = list(self.assoc.query(criteria=assoc_query)) yield assoc @@ -532,9 +526,9 @@ def process_item(self, items: List[Dict]) -> List[Dict]: """ assoc = [MoleculeDoc(**item) for item in items] - shash = assoc[0].species_hash + formula = assoc[0].formula_alphabetical mol_ids = [a.molecule_id for a in assoc] - self.logger.debug(f"Processing {shash} : {mol_ids}") + self.logger.debug(f"Processing {formula} : {mol_ids}") complete_mol_docs = list() @@ -652,7 +646,7 @@ def process_item(self, items: List[Dict]) -> List[Dict]: complete_mol_docs.append(base_doc) - self.logger.debug(f"Produced {len(complete_mol_docs)} molecules for {shash}") + self.logger.debug(f"Produced {len(complete_mol_docs)} molecules for {formula}") return jsanitize( [mol.model_dump() for mol in complete_mol_docs], allow_bson=True diff --git a/emmet-builders/tests/molecules/test_electric.py b/emmet-builders/tests/molecules/test_electric.py deleted file mode 100644 index 6f313ee64b..0000000000 --- a/emmet-builders/tests/molecules/test_electric.py +++ /dev/null @@ -1,39 +0,0 @@ -import pytest -from maggma.stores import JSONStore, MemoryStore - -from emmet.builders.qchem.molecules import MoleculesAssociationBuilder, MoleculesBuilder -from emmet.builders.molecules.electric import ElectricMultipoleBuilder - - -__author__ = "Evan Spotte-Smith " - - -@pytest.fixture(scope="session") -def tasks_store(test_dir): - return JSONStore(test_dir / "multipole_builder.json.gz") - - -@pytest.fixture(scope="session") -def mol_store(tasks_store): - assoc_store = MemoryStore(key="molecule_id") - stage_one = MoleculesAssociationBuilder(tasks=tasks_store, assoc=assoc_store) - stage_one.run() - - mol_store = MemoryStore(key="molecule_id") - stage_two = MoleculesBuilder(assoc=assoc_store, molecules=mol_store) - stage_two.run() - - return mol_store - - -@pytest.fixture(scope="session") -def multipole_store(): - return MemoryStore() - - -def test_electric_multipole_builder(tasks_store, mol_store, multipole_store): - builder = ElectricMultipoleBuilder(tasks_store, mol_store, multipole_store) - builder.run() - - assert multipole_store.count() == 2 - assert multipole_store.count({"total_dipole": None}) == 0 diff --git a/emmet-builders/tests/molecules/test_orbitals.py b/emmet-builders/tests/molecules/test_orbitals.py index 346dffb462..48661e0a47 100644 --- a/emmet-builders/tests/molecules/test_orbitals.py +++ b/emmet-builders/tests/molecules/test_orbitals.py @@ -31,40 +31,9 @@ def orbital_store(): return MemoryStore() -@pytest.fixture(scope="session") -def new_tasks_store(test_dir): - return JSONStore(test_dir / "new_orbital_buildtasks.json.gz") - - -@pytest.fixture(scope="session") -def new_mol_store(new_tasks_store): - assoc_store = MemoryStore(key="molecule_id") - stage_one = MoleculesAssociationBuilder(tasks=new_tasks_store, assoc=assoc_store) - stage_one.run() - - mol_store = MemoryStore(key="molecule_id") - stage_two = MoleculesBuilder(assoc=assoc_store, molecules=mol_store) - stage_two.run() - - return mol_store - - -@pytest.fixture(scope="session") -def new_orbital_store(): - return MemoryStore() - - def test_orbital_builder(tasks_store, mol_store, orbital_store): builder = OrbitalBuilder(tasks_store, mol_store, orbital_store) builder.run() assert orbital_store.count() == 20 assert orbital_store.count({"open_shell": True}) == 9 - - -def test_new_orbitals(new_tasks_store, new_mol_store, new_orbital_store): - builder = OrbitalBuilder(new_tasks_store, new_mol_store, new_orbital_store) - builder.run() - - assert new_orbital_store.count() == 19 - assert new_orbital_store.count({"open_shell": True}) == 11 diff --git a/emmet-builders/tests/molecules/test_summary.py b/emmet-builders/tests/molecules/test_summary.py index 604e710691..726c15e31c 100644 --- a/emmet-builders/tests/molecules/test_summary.py +++ b/emmet-builders/tests/molecules/test_summary.py @@ -5,7 +5,6 @@ from emmet.builders.qchem.molecules import MoleculesAssociationBuilder, MoleculesBuilder from emmet.builders.molecules.atomic import PartialChargesBuilder, PartialSpinsBuilder from emmet.builders.molecules.bonds import BondingBuilder -from emmet.builders.molecules.electric import ElectricMultipoleBuilder from emmet.builders.molecules.metal_binding import MetalBindingBuilder from emmet.builders.molecules.orbitals import OrbitalBuilder from emmet.builders.molecules.redox import RedoxBuilder @@ -15,32 +14,14 @@ @pytest.fixture(scope="session") -def tasks_one(test_dir): +def tasks(test_dir): return JSONStore(test_dir / "lithium_carbonate_tasks.json.gz") @pytest.fixture(scope="session") -def mols_one(tasks_one): +def mols(tasks): assoc_store = MemoryStore(key="molecule_id") - stage_one = MoleculesAssociationBuilder(tasks=tasks_one, assoc=assoc_store) - stage_one.run() - - mol_store = MemoryStore(key="molecule_id") - stage_two = MoleculesBuilder(assoc=assoc_store, molecules=mol_store) - stage_two.run() - - return mol_store - - -@pytest.fixture(scope="session") -def tasks_two(test_dir): - return JSONStore(test_dir / "force_trajectory" / "force_traj_tasks.json.gz") - - -@pytest.fixture(scope="session") -def mols_two(tasks_two): - assoc_store = MemoryStore(key="molecule_id") - stage_one = MoleculesAssociationBuilder(tasks=tasks_two, assoc=assoc_store) + stage_one = MoleculesAssociationBuilder(tasks=tasks, assoc=assoc_store) stage_one.run() mol_store = MemoryStore(key="molecule_id") @@ -70,11 +51,6 @@ def metal_binding(test_dir): return MemoryStore(key="molecule_id") -@pytest.fixture(scope="session") -def multipoles(test_dir): - return MemoryStore(key="molecule_id") - - @pytest.fixture(scope="session") def orbitals(test_dir): return MemoryStore(key="molecule_id") @@ -100,13 +76,12 @@ def summary(): return MemoryStore(key="molecule_id") -def test_summary_one( - tasks_one, - mols_one, +def test_summary_doc( + tasks, + mols, charges, spins, bonds, - multipoles, metal_binding, orbitals, redox, @@ -114,41 +89,37 @@ def test_summary_one( vibes, summary, ): - charge_build = PartialChargesBuilder(tasks_one, mols_one, charges) + charge_build = PartialChargesBuilder(tasks, mols, charges) charge_build.run() - spins_build = PartialSpinsBuilder(tasks_one, mols_one, spins) + spins_build = PartialSpinsBuilder(tasks, mols, spins) spins_build.run() - bonds_build = BondingBuilder(tasks_one, mols_one, bonds) + bonds_build = BondingBuilder(tasks, mols, bonds) bonds_build.run() - orb_build = OrbitalBuilder(tasks_one, mols_one, orbitals) + orb_build = OrbitalBuilder(tasks, mols, orbitals) orb_build.run() - multipole_build = ElectricMultipoleBuilder(tasks_one, mols_one, multipoles) - multipole_build.run() - - thermo_build = ThermoBuilder(tasks_one, mols_one, thermo) + thermo_build = ThermoBuilder(tasks, mols, thermo) thermo_build.run() - redox_build = RedoxBuilder(tasks_one, mols_one, thermo, redox) + redox_build = RedoxBuilder(tasks, mols, thermo, redox) redox_build.run() metal_binding_build = MetalBindingBuilder( - mols_one, charges, spins, bonds, thermo, metal_binding + mols, charges, spins, bonds, thermo, metal_binding ) metal_binding_build.run() - vibe_build = VibrationBuilder(tasks_one, mols_one, vibes) + vibe_build = VibrationBuilder(tasks, mols, vibes) vibe_build.run() builder = SummaryBuilder( - molecules=mols_one, + molecules=mols, charges=charges, spins=spins, bonds=bonds, - multipoles=multipoles, metal_binding=metal_binding, orbitals=orbitals, redox=redox, @@ -159,64 +130,3 @@ def test_summary_one( builder.run() assert summary.count() == 25 - - -def test_summary_two( - tasks_two, - mols_two, - charges, - spins, - bonds, - multipoles, - metal_binding, - orbitals, - redox, - thermo, - vibes, - summary, -): - charge_build = PartialChargesBuilder(tasks_two, mols_two, charges) - charge_build.run() - - spins_build = PartialSpinsBuilder(tasks_two, mols_two, spins) - spins_build.run() - - bonds_build = BondingBuilder(tasks_two, mols_two, bonds) - bonds_build.run() - - orb_build = OrbitalBuilder(tasks_two, mols_two, orbitals) - orb_build.run() - - multipole_build = ElectricMultipoleBuilder(tasks_two, mols_two, multipoles) - multipole_build.run() - - thermo_build = ThermoBuilder(tasks_two, mols_two, thermo) - thermo_build.run() - - redox_build = RedoxBuilder(tasks_two, mols_two, thermo, redox) - redox_build.run() - - metal_binding_build = MetalBindingBuilder( - mols_two, charges, spins, bonds, thermo, metal_binding - ) - metal_binding_build.run() - - vibe_build = VibrationBuilder(tasks_two, mols_two, vibes) - vibe_build.run() - - builder = SummaryBuilder( - molecules=mols_two, - charges=charges, - spins=spins, - bonds=bonds, - multipoles=multipoles, - metal_binding=metal_binding, - orbitals=orbitals, - redox=redox, - thermo=thermo, - vibes=vibes, - summary=summary, - ) - builder.run() - - assert summary.count() == 33 diff --git a/emmet-builders/tests/molecules/test_trajectory.py b/emmet-builders/tests/molecules/test_trajectory.py deleted file mode 100644 index 1b2eb0a6d8..0000000000 --- a/emmet-builders/tests/molecules/test_trajectory.py +++ /dev/null @@ -1,50 +0,0 @@ -import pytest -from maggma.stores import JSONStore, MemoryStore - -from emmet.builders.qchem.molecules import MoleculesAssociationBuilder, MoleculesBuilder -from emmet.builders.molecules.trajectory import ForcesBuilder, TrajectoryBuilder - - -__author__ = "Evan Spotte-Smith " - - -@pytest.fixture(scope="session") -def tasks_store(test_dir): - return JSONStore(test_dir / "force_trajectory" / "force_traj_tasks.json.gz") - - -@pytest.fixture(scope="session") -def mol_store(tasks_store): - assoc_store = MemoryStore(key="molecule_id") - stage_one = MoleculesAssociationBuilder(tasks=tasks_store, assoc=assoc_store) - stage_one.run() - - mol_store = MemoryStore(key="molecule_id") - stage_two = MoleculesBuilder(assoc=assoc_store, molecules=mol_store) - stage_two.run() - - return mol_store - - -@pytest.fixture(scope="session") -def force_store(): - return MemoryStore() - - -@pytest.fixture(scope="session") -def traj_store(): - return MemoryStore() - - -def test_force_builder(tasks_store, mol_store, force_store): - builder = ForcesBuilder(tasks_store, mol_store, force_store) - builder.run() - - assert force_store.count() == 16 - - -def test_trajectory_builder(tasks_store, mol_store, traj_store): - builder = TrajectoryBuilder(tasks_store, mol_store, traj_store) - builder.run() - - assert traj_store.count() == 8 diff --git a/emmet-core/emmet/core/molecules/electric.py b/emmet-core/emmet/core/molecules/electric.py deleted file mode 100644 index 6db91df003..0000000000 --- a/emmet-core/emmet/core/molecules/electric.py +++ /dev/null @@ -1,188 +0,0 @@ -from typing import Dict, Optional -from hashlib import blake2b - -from pydantic import Field - -from emmet.core.math import Vector3D -from emmet.core.mpid import MPculeID -from emmet.core.material import PropertyOrigin -from emmet.core.qchem.task import TaskDocument -from emmet.core.molecules.molecule_property import PropertyDoc - - -__author__ = "Evan Spotte-Smith " - - -class ElectricMultipoleDoc(PropertyDoc): - """Electric multipole (dipole, etc.) properties of a molecule""" - - property_name: str = "multipole_moments" - - total_dipole: float = Field( - ..., - description="Total molecular dipole moment (Debye)", - ) - - dipole_moment: Vector3D = Field( - ..., - description="Molecular dipole moment vector (Debye)", - ) - - resp_total_dipole: Optional[float] = Field( - None, - description="Total dipole moment, calculated via restrained electrostatic potential (RESP) (Debye)", - ) - - resp_dipole_moment: Optional[Vector3D] = Field( - None, - description="Molecular dipole moment vector, calculated via RESP (Debye)", - ) - - quadrupole_moment: Optional[Dict[str, float]] = Field( - None, - description="Quadrupole moment components (Debye Ang)", - ) - - octopole_moment: Optional[Dict[str, float]] = Field( - None, - description="Octopole moment components (Debye Ang^2)", - ) - - hexadecapole_moment: Optional[Dict[str, float]] = Field( - None, - description="Hexadecapole moment tensor components (Debye Ang^2)", - ) - - @classmethod - def from_task( - cls, - task: TaskDocument, - molecule_id: MPculeID, - deprecated: bool = False, - **kwargs, - ): # type: ignore[override] - """ - Construct an electric multipole doc - """ - - if task.output.optimized_molecule is not None: - mol = task.output.optimized_molecule - else: - mol = task.output.initial_molecule - - task_type = task.task_type.value - - # For SP and force calcs, dipoles stored in output - dipoles = task.output.dipoles - if dipoles is None: - if task_type in ["Single Point", "Force"]: - raise Exception("No dipoles in task!") - total_dipole = None - dipole_moment = None - resp_total_dipole = None - resp_dipole_moment = None - else: - total_dipole = dipoles.get("total") - dipole_moment = dipoles.get("dipole") - resp_total_dipole = dipoles.get("RESP_total") - resp_dipole_moment = dipoles.get("RESP_dipole") - - # Look for multipole moment in calcs_reversed - calcs_reversed = task.calcs_reversed - - # FFOpt/FFTSOpt: grab final multipole moments from final optimization - if task_type in [ - "Frequency Flattening Geometry Optimization", - "Frequency Flattening Transition State Geometry Optimization", - ]: - calc = calcs_reversed[1] - grab_index = -1 - # Frequency calc: grab first multipole moments - # This is necessary if finite difference is used, in which case multipole moments will be generated for each - # perturbation - elif task_type == "Frequency Analysis": - calc = calcs_reversed[0] - grab_index = 0 - # Otherwise, grab final available multipole moments - else: - calc = calcs_reversed[0] - grab_index = -1 - - dipoles = calc.get("dipoles", dict()) - - if total_dipole is None: - total_dipole = dipoles.get("total") - if isinstance(total_dipole, list): - total_dipole = total_dipole[grab_index] - if dipole_moment is None: - dipole_moment = dipoles.get("dipole") - if isinstance(dipole_moment, list) and len(dipole_moment) == 0: - dipole_moment = None - elif isinstance(dipole_moment[0], list): - dipole_moment = dipole_moment[grab_index] - if resp_total_dipole is None: - resp_total_dipole = dipoles.get("RESP_total") - if isinstance(resp_total_dipole, list): - resp_total_dipole = resp_total_dipole[grab_index] - if resp_dipole_moment is None: - resp_dipole_moment = dipoles.get("RESP_dipole") - if isinstance(resp_dipole_moment, list) and len(resp_dipole_moment) == 0: - resp_dipole_moment = None - elif isinstance(resp_dipole_moment[0], list): - resp_dipole_moment = resp_dipole_moment[grab_index] - - if total_dipole is None or dipole_moment is None: - raise Exception("Total dipole or dipole moment vector missing!") - - multipoles = calc.get("multipoles", dict()) - quadrupoles = multipoles.get("quadrupole") - octopoles = multipoles.get("octopole") - hexadecapoles = multipoles.get("hexadecapole") - - quadrupole_moment = None - octopole_moment = None - hexadecapole_moment = None - - if quadrupoles is not None: - if isinstance(quadrupoles, dict): - quadrupole_moment = quadrupoles - else: - quadrupole_moment = quadrupoles[grab_index] - - if octopoles is not None: - if isinstance(octopoles, dict): - octopole_moment = octopoles - else: - octopole_moment = octopoles[grab_index] - - if hexadecapoles is not None: - if isinstance(hexadecapoles, dict): - hexadecapole_moment = hexadecapoles - else: - hexadecapole_moment = hexadecapoles[grab_index] - - id_string = f"electricmultipole-{molecule_id}-{task.task_id}-{task.lot_solvent}" - h = blake2b() - h.update(id_string.encode("utf-8")) - property_id = h.hexdigest() - - return super().from_molecule( - meta_molecule=mol, - property_id=property_id, - molecule_id=molecule_id, - level_of_theory=task.level_of_theory, - solvent=task.solvent, - lot_solvent=task.lot_solvent, - molecule=mol, - total_dipole=total_dipole, - dipole_moment=dipole_moment, - resp_total_dipole=resp_total_dipole, - resp_dipole_moment=resp_dipole_moment, - quadrupole_moment=quadrupole_moment, - octopole_moment=octopole_moment, - hexadecapole_moment=hexadecapole_moment, - warnings=list(), # No warnings currently available - origins=[PropertyOrigin(name="multipole_moments", task_id=task.task_id)], - deprecated=deprecated, - **kwargs, - ) diff --git a/emmet-core/emmet/core/molecules/orbitals.py b/emmet-core/emmet/core/molecules/orbitals.py index a4adc2f706..c04d696dc8 100644 --- a/emmet-core/emmet/core/molecules/orbitals.py +++ b/emmet-core/emmet/core/molecules/orbitals.py @@ -1,5 +1,3 @@ -import re - from typing import List, Optional, Dict, Any from hashlib import blake2b @@ -148,141 +146,6 @@ def __init__( self.type_code = type_code -class ThreeCenterBond(MSONable): - def __init__( - self, - index: int, - number: int, - atom1_index: int, - atom2_index: int, - atom3_index: int, - atom1_s_character: float, - atom2_s_character: float, - atom3_s_character: float, - atom1_p_character: float, - atom2_p_character: float, - atom3_p_character: float, - atom1_d_character: float, - atom2_d_character: float, - atom3_d_character: float, - atom1_f_character: float, - atom2_f_character: float, - atom3_f_character: float, - atom1_polarization: float, - atom2_polarization: float, - atom3_polarization: float, - atom1_polarization_coeff: float, - atom2_polarization_coeff: float, - atom3_polarization_coeff: float, - occupancy: float, - type_code: str, - ): - """ - Basic description of a three-center bond (3C) natural bonding orbital. - - :param index: Bond orbital index from NBO. 1-indexed. - :param number: Another index, for cases where there are multiple bonds - between two atoms. 1-indexed - :param atom1_index: Index of first atom involved in this orbital. 0-indexed - :param atom2_index: Index of second atom involved in this orbital. 0-indexed - :param atom3_index: Index of third atom involved in this orbital. 0-indexed - :param atom1_s_character: What fraction of this orbital comes from atom 1 s electrons - :param atom2_s_character: What fraction of this orbital comes from atom 2 s electrons - :param atom3_s_character: What fraction of this orbital comes from atom 3 s electrons - :param atom1_p_character: What fraction of this orbital comes from atom 1 p electrons - :param atom2_p_character: What fraction of this orbital comes from atom 2 p electrons - :param atom3_p_character: What fraction of this orbital comes from atom 3 p electrons - :param atom1_d_character: What fraction of this orbital comes from atom 1 d electrons - :param atom2_d_character: What fraction of this orbital comes from atom 2 d electrons - :param atom3_d_character: What fraction of this orbital comes from atom 3 d electrons - :param atom1_f_character: What fraction of this orbital comes from atom 1 f electrons - :param atom2_f_character: What fraction of this orbital comes from atom 2 f electrons - :param atom3_f_character: What fraction of this orbital comes from atom 3 f electrons - :param atom1_polarization: Percentage of polarization from atom 1 - :param atom2_polarization: Percentage of polarization from atom 2 - :param atom3_polarization: Percentage of polarization from atom 3 - :param atom1_polarization_coeff: Polarization coefficient of atom 1 - :param atom2_polarization_coeff: Polarization coefficient of atom 2 - :param atom3_polarization_coeff: Polarization coefficient of atom 3 - :param occupancy: Total electron occupancy of this orbital - :param type_code: Description of this bonding orbital (ex: 3C for three-center bond, - 3C* for three-center anti-bond) - """ - - self.index = int(index) - self.number = int(number) - self.atom1_index = int(atom1_index) - self.atom2_index = int(atom2_index) - self.atom3_index = int(atom3_index) - self.atom1_s_character = float(atom1_s_character) - self.atom2_s_character = float(atom2_s_character) - self.atom3_s_character = float(atom3_s_character) - self.atom1_p_character = float(atom1_p_character) - self.atom2_p_character = float(atom2_p_character) - self.atom3_p_character = float(atom3_p_character) - self.atom1_d_character = float(atom1_d_character) - self.atom2_d_character = float(atom2_d_character) - self.atom3_d_character = float(atom3_d_character) - self.atom1_f_character = float(atom1_f_character) - self.atom2_f_character = float(atom2_f_character) - self.atom3_f_character = float(atom3_f_character) - self.atom1_polarization = float(atom1_polarization) - self.atom2_polarization = float(atom2_polarization) - self.atom3_polarization = float(atom3_polarization) - self.atom1_polarization_coeff = float(atom1_polarization_coeff) - self.atom2_polarization_coeff = float(atom2_polarization_coeff) - self.atom3_polarization_coeff = float(atom3_polarization_coeff) - self.occupancy = float(occupancy) - self.type_code = type_code - - -class Hyperbond(MSONable): - def __init__( - self, - index: int, - atom1_index: int, - atom2_index: int, - atom3_index: int, - fraction_12: float, - fraction_23: float, - occupancy: float, - bond_index_12: int, - lp_index_3: int, - hybrid_index_1: int, - hybrid_index_2: int, - hybrid_index_3: int, - ): - """ - Basic description of a three-center, four-electron hyperbond (3CHB). - - :param index: Bond orbital index from NBO. 1-indexed. - :param atom1_index: Index of first atom involved in this orbital. 0-indexed - :param atom2_index: Index of second atom involved in this orbital. 0-indexed - :param atom3_index: Index of third atom involved in this orbital. 0-indexed - :param fraction_12: What fraction of this hyperbond comes from the bond between atoms 1 and 2 - :param fraction_23: What fraction of this hyperbond comes from the bond between atoms 2 and 3 - :param occupancy: Total electron occupancy of this orbital - :param bond_index_12: Index of the bond orbital between atoms used 1 and 2 used to make this hyperbond - :param lp_index_3: Index of the LP on atom 3 used to make this hyperbond - :hybrid_index_1: Index of the natural hybrid orbital (NHO) on atom 1 used to make this hyperbond - :hybrid_index_2: Index of the natural hybrid orbital (NHO) on atom 2 used to make this hyperbond - :hybrid_index_3: Index of the natural hybrid orbital (NHO) on atom 3 used to make this hyperbond - """ - - self.index = int(index) - self.atom1_index = int(atom1_index) - self.atom2_index = int(atom2_index) - self.atom3_index = int(atom3_index) - self.fraction_12 = float(fraction_12) - self.fraction_23 = float(fraction_23) - self.occupancy = float(occupancy) - self.bond_index_12 = int(bond_index_12) - self.lp_index_3 = int(lp_index_3) - self.hybrid_index_1 = int(hybrid_index_1) - self.hybrid_index_2 = int(hybrid_index_2) - self.hybrid_index_3 = int(hybrid_index_3) - - class Interaction(MSONable): def __init__( self, @@ -297,27 +160,7 @@ def __init__( acceptor_atom1_index: int, donor_atom2_index: Optional[int] = None, acceptor_atom2_index: Optional[int] = None, - donor_atom3_index: Optional[int] = None, - acceptor_atom3_index: Optional[int] = None, ): - """ - Description of an interaction between two orbitals - - :param perturbation_energy: second-order perturbation energy, in kcal/mol - :param energy_difference: difference in energy between the interacting orbitals, in Ha - :param fock_element: Fock matrix element corresponding to this interaction, in a.u. - :donor_index: Index of the donating orbital - :acceptor_index: Index of the accepting orbital - :donor_type: Type code for the donating orbital - :acceptor_type: Type code for the accepting orbital - :donor_atom1_index: Index of the first atom involved in the donor orbital - :acceptor_atom1_index: Index of the first atom involved in the acceptor orbital - :donor_atom2_index: Index of the second atom involved in the donor orbital - :acceptor_atom2_index: Index of the second atom involved in the acceptor orbital - :donor_atom3_index: Index of the third atom involved in the donor orbital - :acceptor_atom3_index: Index of the third atom involved in the acceptor orbital - """ - self.donor_index = int(donor_index) self.acceptor_index = int(acceptor_index) @@ -325,49 +168,17 @@ def __init__( self.acceptor_type = acceptor_type if isinstance(donor_atom2_index, int): - if donor_atom2_index < 0: - donor2 = None - else: - donor2 = int(donor_atom2_index) + donor2 = int(donor_atom2_index) else: donor2 = None if isinstance(acceptor_atom2_index, int): - if acceptor_atom2_index < 0: - acceptor2 = None - else: - acceptor2 = int(acceptor_atom2_index) + acceptor2 = int(acceptor_atom2_index) else: acceptor2 = None - if isinstance(donor_atom3_index, int): - # Not sure if this is actual possible - if donor_atom3_index < 0: - donor3 = None - else: - donor3 = int(donor_atom3_index) - else: - donor3 = None - - if isinstance(acceptor_atom3_index, int): - # Similarly, not sure if this is important - if acceptor_atom3_index < 0: - acceptor3 = None - else: - acceptor3 = int(acceptor_atom3_index) - else: - acceptor3 = None - - self.donor_atom_indices = [ - index - for index in [int(donor_atom1_index), donor2, donor3] - if index is not None - ] - self.acceptor_atom_indices = [ - index - for index in [int(acceptor_atom1_index), acceptor2, acceptor3] - if index is not None - ] + self.donor_atom_indices = (int(donor_atom1_index), donor2) + self.acceptor_atom_indices = (int(acceptor_atom1_index), acceptor2) self.perturbation_energy = float(perturbation_energy) self.energy_difference = float(energy_difference) @@ -390,19 +201,6 @@ def as_dict(self): @classmethod def from_dict(cls, d): - donor_inds = d["donor_atom_indices"] - acceptor_inds = d["acceptor_atom_indices"] - - if len(donor_inds) < 2: - donor_inds += [None, None] - elif len(donor_inds) < 3: - donor_inds += [None] - - if len(acceptor_inds) < 2: - acceptor_inds += [None, None] - elif len(acceptor_inds) < 3: - acceptor_inds += [None] - return cls( d["perturbation_energy"], d["energy_difference"], @@ -411,12 +209,10 @@ def from_dict(cls, d): d["acceptor_index"], d["donor_type"], d["acceptor_type"], - donor_inds[0], - acceptor_inds[0], - donor_inds[1], - acceptor_inds[1], - donor_inds[2], - acceptor_inds[2], + d["donor_atom_indices"][0], + d["acceptor_atom_indices"][0], + d["donor_atom_indices"][1], + d["acceptor_atom_indices"][1], ) @@ -441,14 +237,6 @@ class OrbitalDoc(PropertyDoc): None, description="Bond-like orbitals of a closed-shell molecule" ) - nbo_three_center_bonds: Optional[List[ThreeCenterBond]] = Field( - None, description="Three-center bond-like orbitals of a closed-shell molecule" - ) - - nbo_hyperbonds: Optional[List[Hyperbond]] = Field( - None, description="3-center hyperbond-like orbitals of a closed-shell molecule" - ) - nbo_interactions: Optional[List[Interaction]] = Field( None, description="Orbital-orbital interactions of a closed-shell molecule" ) @@ -479,24 +267,6 @@ class OrbitalDoc(PropertyDoc): None, description="Beta electron bond-like orbitals of an open-shell molecule" ) - alpha_three_center_bonds: Optional[List[ThreeCenterBond]] = Field( - None, - description="Alpha electron three-center bond-like orbitals of an open-shell molecule", - ) - beta_three_center_bonds: Optional[List[ThreeCenterBond]] = Field( - None, - description="Beta electron three-center bond-like orbitals of an open-shell molecule", - ) - - alpha_hyperbonds: Optional[List[Hyperbond]] = Field( - None, - description="Alpha electron hyperbond-like orbitals of an open-shell molecule", - ) - beta_hyperbonds: Optional[List[Hyperbond]] = Field( - None, - description="Beta electron hyperbond-like orbitals of an open-shell molecule", - ) - alpha_interactions: Optional[List[Interaction]] = Field( None, description="Alpha electron orbital-orbital interactions of an open-shell molecule", @@ -609,106 +379,6 @@ def get_bonds(nbo: Dict[str, Any], indices: List[int]): return bond_sets - @staticmethod - def get_three_center_bonds(nbo: Dict[str, Any], indices: List[int]): - """ - Helper function to extract bonding information from NBO output - - :param nbo: Dictionary of NBO output data - :param indices: Data subsets from which to extract bonds - :return: threec_bonds (list of ThreeCenterBonds) - """ - - if len(indices) == 0: - return None - - threec_sets = list() - - for tc_ind in indices: - tcs = nbo["hybridization_character"][tc_ind] - threecs = list() - for ind, orb_ind in tcs.get("bond index", dict()).items(): - this_threec = ThreeCenterBond( - orb_ind, - tcs["orbital index"][ind], - int(tcs["atom 1 number"][ind]) - 1, - int(tcs["atom 2 number"][ind]) - 1, - int(tcs["atom 3 number"][ind]) - 1, - tcs["atom 1 s"][ind], - tcs["atom 2 s"][ind], - tcs["atom 3 s"][ind], - tcs["atom 1 p"][ind], - tcs["atom 2 p"][ind], - tcs["atom 3 p"][ind], - tcs["atom 1 d"][ind], - tcs["atom 2 d"][ind], - tcs["atom 3 d"][ind], - tcs["atom 1 f"][ind], - tcs["atom 2 f"][ind], - tcs["atom 3 f"][ind], - tcs["atom 1 polarization"][ind], - tcs["atom 2 polarization"][ind], - tcs["atom 3 polarization"][ind], - tcs["atom 1 pol coeff"][ind], - tcs["atom 2 pol coeff"][ind], - tcs["atom 3 pol coeff"][ind], - tcs["occupancy"][ind], - tcs["type"][ind], - ) - threecs.append(this_threec) - threec_sets.append(threecs) - - return threec_sets - - @staticmethod - def get_hyperbonds(nbo: Dict[str, Any], indices: List[int]): - """ - Helper function to extract hyperbond information form NBO output - - :param nbo: Dictionary of NBO output data - :param indices: Data subsets from which to extract interactions - :return: interactions (list of Hyperbonds) - """ - - hyperbond_sets = list() - - # No hyperbonds present - if "hyperbonds" not in nbo or len(indices) == 0 or len(nbo["hyperbonds"]) == 0: - return None - - for hb_ind in indices: - # For other types of bonds, all indices must be present - # That is, we always expect one set of orbitals for closed-shell molecules, - # And we always expect two sets (alpha and beta) for open-shell molecules - # Hyperbonds are different. - # Since these are (up to) 4-electron configurations, you could have a partially occupied - # hyperbond with only two electrons - # And in this case, for an open-shell molecule, you may only have one set of hyperbonds - hyperbonds = list() - try: - hbds = nbo["hyperbonds"][hb_ind] - except IndexError: - hbds = dict() - for ind, orb_ind in hbds.get("hyperbond index", dict()).items(): - this_hyperbond = Hyperbond( - orb_ind, - int(hbds["bond atom 1 index"][ind]) - 1, - int(hbds["bond atom 2 index"][ind]) - 1, - int(hbds["bond atom 3 index"][ind]) - 1, - hbds["pctA-B"][ind], - hbds["pctB-C"][ind], - hbds["occ"][ind], - hbds["BD(A-B)"][ind], - hbds["LP(C)"][ind], - hbds["h(A)"][ind], - hbds["h(B)"][ind], - hbds["h(C)"][ind], - ) - hyperbonds.append(this_hyperbond) - hyperbond_sets.append(hyperbonds) - - return hyperbond_sets - @staticmethod def get_interactions(nbo: Dict[str, Any], indices: List[int]): """ @@ -726,46 +396,17 @@ def get_interactions(nbo: Dict[str, Any], indices: List[int]): perts = nbo["perturbation_energy"][pert_ind] interactions = list() for ind in perts.get("donor bond index", list()): - donor_atom2 = perts["donor atom 2 number"].get(ind) - if donor_atom2 == "info_is_from_3C": - # There's a pretty horrible hack in the current pymatgen NBO parsers - # To prevent a dramatic increase in storage space, atom indices and element symbols for 3C bonds - # are stored using the same keys as those used for lone pairs and conventional two-center bonds - donor_atom1_index = ( - int(re.sub("\D", "", perts["donor atom 1 symbol"][ind])) - 1 - ) - donor_atom2_index = ( - int(re.sub("\D", "", perts["donor atom 1 number"][ind])) - 1 - ) - donor_atom3_index = ( - int(re.sub("\D", "", perts["donor atom 2 symbol"][ind])) - 1 - ) + if perts["donor atom 2 number"].get(ind) is None: + donor_atom2_number = None else: - donor_atom1_index = int(perts["donor atom 1 number"][ind]) - 1 - donor_atom3_index = None - if donor_atom2 is None: - donor_atom2_index = None - else: - donor_atom2_index = int(donor_atom2) - 1 - - acceptor_atom2 = perts["acceptor atom 2 number"].get(ind) - if acceptor_atom2 == "info_is_from_3C": - acceptor_atom1_index = ( - int(re.sub("\D", "", perts["acceptor atom 1 symbol"][ind])) - 1 - ) - acceptor_atom2_index = ( - int(re.sub("\D", "", perts["acceptor atom 1 number"][ind])) - 1 - ) - acceptor_atom3_index = ( - int(re.sub("\D", "", perts["acceptor atom 2 symbol"][ind])) - 1 - ) + donor_atom2_number = int(perts["donor atom 2 number"][ind]) - 1 + + if perts["acceptor atom 2 number"].get(ind) is None: + acceptor_atom2_number = None else: - acceptor_atom1_index = int(perts["acceptor atom 1 number"][ind]) - 1 - acceptor_atom3_index = None - if acceptor_atom2 is None: - acceptor_atom2_index = None - else: - acceptor_atom2_index = int(acceptor_atom2) - 1 + acceptor_atom2_number = ( + int(perts["acceptor atom 2 number"][ind]) - 1 + ) this_inter = Interaction( perts["perturbation energy"][ind], @@ -775,12 +416,10 @@ def get_interactions(nbo: Dict[str, Any], indices: List[int]): int(perts["acceptor bond index"][ind]), perts["donor type"][ind], perts["acceptor type"][ind], - donor_atom1_index, - acceptor_atom1_index, - donor_atom2_index, - acceptor_atom2_index, - donor_atom3_index, - acceptor_atom3_index, + int(perts["donor atom 1 number"][ind]) - 1, + int(perts["acceptor atom 1 number"][ind]) - 1, + donor_atom2_number, + acceptor_atom2_number, ) interactions.append(this_inter) @@ -828,44 +467,26 @@ def from_task( pops_inds = [0] lps_inds = [0] bds_inds = [1] - if "hyperbonds" in nbo: - # New parser, with three-center bonds - tc_inds = [2] - else: - # Old parser - no three-center bonds - tc_inds = list() - hbds_inds = [0] perts_inds = [0] # Open-shell else: pops_inds = [0, 1, 2] - if len(nbo.get("hybridization_character", [0, 0, 0, 0])) == 4: - # Old parser - no three-center bonds - lps_inds = [0, 2] - bds_inds = [1, 3] - tc_inds = list() - else: - # New parser - with three-center bonds - lps_inds = [0, 3] - bds_inds = [1, 4] - tc_inds = [2, 5] - hbds_inds = [0, 1] + lps_inds = [0, 2] + bds_inds = [1, 3] perts_inds = [0, 1] for dset, inds in [ ("natural_populations", pops_inds), - ("hybridization_character", lps_inds + bds_inds + tc_inds), + ("hybridization_character", bds_inds), ("perturbation_energy", perts_inds), ]: - if len(nbo.get(dset, list())) <= inds[-1]: + if len(nbo[dset]) < inds[-1]: return population_sets = cls.get_populations(nbo, pops_inds) lone_pair_sets = cls.get_lone_pairs(nbo, lps_inds) bond_sets = cls.get_bonds(nbo, bds_inds) - threec_sets = cls.get_three_center_bonds(nbo, tc_inds) - hyperbond_sets = cls.get_hyperbonds(nbo, hbds_inds) interaction_sets = cls.get_interactions(nbo, perts_inds) if not ( @@ -884,16 +505,6 @@ def from_task( property_id = h.hexdigest() if int(spin) == 1: - if threec_sets is None: - threec = None - else: - threec = threec_sets[0] - - if hyperbond_sets is None: - hyperbond = None - else: - hyperbond = hyperbond_sets[0] - return super().from_molecule( meta_molecule=mol, property_id=property_id, @@ -905,8 +516,6 @@ def from_task( nbo_population=population_sets[0], nbo_lone_pairs=lone_pair_sets[0], nbo_bonds=bond_sets[0], - nbo_three_center_bonds=threec, - nbo_hyperbonds=hyperbond, nbo_interactions=interaction_sets[0], origins=[ PropertyOrigin( @@ -919,20 +528,6 @@ def from_task( ) else: - if threec_sets is None: - threec_alpha = None - threec_beta = None - else: - threec_alpha = threec_sets[0] - threec_beta = threec_sets[1] - - if hyperbond_sets is None: - hyperbond_alpha = None - hyperbond_beta = None - else: - hyperbond_alpha = hyperbond_sets[0] - hyperbond_beta = hyperbond_sets[1] - return super().from_molecule( meta_molecule=mol, property_id=property_id, @@ -948,10 +543,6 @@ def from_task( beta_lone_pairs=lone_pair_sets[1], alpha_bonds=bond_sets[0], beta_bonds=bond_sets[1], - alpha_three_center_bonds=threec_alpha, - beta_three_center_bonds=threec_beta, - alpha_hyperbonds=hyperbond_alpha, - beta_hyperbonds=hyperbond_beta, alpha_interactions=interaction_sets[0], beta_interactions=interaction_sets[1], origins=[ diff --git a/emmet-core/emmet/core/molecules/summary.py b/emmet-core/emmet/core/molecules/summary.py index 505d1b813f..d088087946 100644 --- a/emmet-core/emmet/core/molecules/summary.py +++ b/emmet-core/emmet/core/molecules/summary.py @@ -2,12 +2,14 @@ from typing import Any, Dict, List, Optional, Tuple, TypeVar from hashlib import blake2b -from pydantic import BaseModel, Field +from pydantic import Field from pymatgen.core.structure import Molecule +from pymatgen.analysis.graphs import MoleculeGraph from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType from emmet.core.molecules.molecule_property import PropertyDoc from emmet.core.mpid import MPID, MPculeID +from emmet.core.molecules.orbitals import NaturalPopulation, LonePair, Bond, Interaction from emmet.core.molecules.metal_binding import MetalBindingData @@ -25,7 +27,6 @@ class HasProps(Enum): molecules = "molecules" bonding = "bonding" metal_binding = "metal_binding" - multipole_moments = "multipole_moments" orbitals = "orbitals" partial_charges = "partial_charges" partial_spins = "partial_spins" @@ -34,456 +35,429 @@ class HasProps(Enum): vibration = "vibration" -class ThermoComposite(BaseModel): +class MoleculeSummaryDoc(PropertyDoc): """ - Summary information obtained from MoleculeThermoDocs + Summary information about molecules and their properties, useful for searching. """ - property_id: Optional[str] = Field( - None, - description="Property ID map for this MoleculeThermoDoc", + property_name: str = "summary" + + # molecules + molecules: Dict[str, Molecule] = Field( + ..., + description="The lowest energy optimized structures for this molecule for each solvent.", ) - level_of_theory: Optional[str] = Field( + molecule_levels_of_theory: Optional[Dict[str, str]] = Field( None, - description="Level of theory for this MoleculeThermoDoc.", + description="Level of theory used to optimize the best molecular structure for each solvent.", ) - electronic_energy: Optional[float] = Field( - None, description="Electronic energy of the molecule (units: eV)" + species_hash: Optional[str] = Field( + None, + description="Weisfeiler Lehman (WL) graph hash using the atom species as the graph " + "node attribute.", ) - - zero_point_energy: Optional[float] = Field( - None, description="Zero-point energy of the molecule (units: eV)" + coord_hash: Optional[str] = Field( + None, + description="Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph " + "node attribute.", ) - total_enthalpy: Optional[float] = Field( - None, description="Total enthalpy of the molecule at 298.15K (units: eV)" + inchi: Optional[str] = Field( + None, description="International Chemical Identifier (InChI) for this molecule" ) - total_entropy: Optional[float] = Field( - None, description="Total entropy of the molecule at 298.15K (units: eV/K)" + inchi_key: Optional[str] = Field( + None, description="Standardized hash of the InChI for this molecule" ) - free_energy: Optional[float] = Field( - None, description="Gibbs free energy of the molecule at 298.15K (units: eV)" + task_ids: List[MPID] = Field( + [], + title="Calculation IDs", + description="List of Calculation IDs associated with this molecule.", ) - -class VibrationComposite(BaseModel): - """ - Summary information obtained from VibrationDocs - """ - - property_id: Optional[str] = Field( - None, - description="Property ID for this VibrationDoc.", + similar_molecules: List[MPculeID] = Field( + [], description="IDs associated with similar molecules" ) - level_of_theory: Optional[str] = Field( - None, - description="Level of theory for this VibrationDoc.", + constituent_molecules: List[MPculeID] = Field( + [], + description="IDs of associated MoleculeDocs used to construct this molecule.", ) - frequencies: Optional[List[float]] = Field( - None, description="List of molecular vibrational frequencies" + unique_calc_types: Optional[List[CalcType]] = Field( + None, + description="Collection of all unique calculation types used for this molecule", ) - -class OrbitalComposite(BaseModel): - """ - Summary information obtained from OrbitalDocs - """ - - property_id: Optional[str] = Field( + unique_task_types: Optional[List[TaskType]] = Field( None, - description="Property ID for this OrbitalDoc.", + description="Collection of all unique task types used for this molecule", ) - level_of_theory: Optional[str] = Field( + unique_levels_of_theory: Optional[List[LevelOfTheory]] = Field( None, - description="Level of theory for this OrbitalDoc.", + description="Collection of all unique levels of theory used for this molecule", ) - open_shell: Optional[bool] = Field( - None, description="Is this molecule open-shell (spin multiplicity != 1)?" + unique_solvents: Optional[List[str]] = Field( + None, + description="Collection of all unique solvents (solvent parameters) used for this molecule", ) - -class PartialChargesComposite(BaseModel): - """ - Summary information obtained from PartialChargesDocs - """ - - property_id: Optional[str] = Field( + unique_lot_solvents: Optional[List[str]] = Field( None, - description="Property ID for this PartialChargesDoc.", + description="Collection of all unique combinations of level of theory and solvent used for this molecule", ) - level_of_theory: Optional[str] = Field( + # thermo + thermo_property_ids: Optional[Dict[str, str]] = Field( None, - description="Level of theory for this PartialChargesDoc.", + description="Solvent:property ID map for each MoleculeThermoDoc for this molecule.", ) - partial_charges: Optional[List[float]] = Field( + thermo_levels_of_theory: Optional[Dict[str, str]] = Field( None, - description="Atomic partial charges for the molecule", + description="Solvent:level of theory map for each MoleculeThermoDoc for this molecule.", ) - -class PartialSpinsComposite(BaseModel): - """ - Summary information obtained from PartialSpinsDocs - """ - - property_id: Optional[str] = Field( - None, - description="Property ID for this PartialSpinsDoc.", + electronic_energy: Optional[Dict[str, float]] = Field( + None, description="Electronic energy of the molecule (units: eV)" ) - level_of_theory: Optional[str] = Field( - None, - description="Level of theory for this PartialSpinsDoc.", + zero_point_energy: Optional[Dict[str, Optional[float]]] = Field( + None, description="Zero-point energy of the molecule (units: eV)" ) - partial_spins: Optional[List[float]] = Field( + rt: Optional[Dict[str, Optional[float]]] = Field( None, - description="Atomic partial spins for the molecule", + description="R*T, where R is the gas constant and T is temperature, taken " + "to be 298.15K (units: eV)", ) + total_enthalpy: Optional[Dict[str, Optional[float]]] = Field( + None, description="Total enthalpy of the molecule at 298.15K (units: eV)" + ) + total_entropy: Optional[Dict[str, Optional[float]]] = Field( + None, description="Total entropy of the molecule at 298.15K (units: eV/K)" + ) -class BondingComposite(BaseModel): - """ - Summary information obtained from MoleculeBondingDocs - """ - - property_id: Optional[str] = Field( + translational_enthalpy: Optional[Dict[str, Optional[float]]] = Field( None, - description="Property ID for this MoleculeBondingDoc.", + description="Translational enthalpy of the molecule at 298.15K (units: eV)", ) - - level_of_theory: Optional[str] = Field( + translational_entropy: Optional[Dict[str, Optional[float]]] = Field( None, - description="Level of theory for this MoleculeBondingDoc.", + description="Translational entropy of the molecule at 298.15K (units: eV/K)", + ) + rotational_enthalpy: Optional[Dict[str, Optional[float]]] = Field( + None, description="Rotational enthalpy of the molecule at 298.15K (units: eV)" + ) + rotational_entropy: Optional[Dict[str, Optional[float]]] = Field( + None, description="Rotational entropy of the molecule at 298.15K (units: eV/K)" + ) + vibrational_enthalpy: Optional[Dict[str, Optional[float]]] = Field( + None, description="Vibrational enthalpy of the molecule at 298.15K (units: eV)" + ) + vibrational_entropy: Optional[Dict[str, Optional[float]]] = Field( + None, description="Vibrational entropy of the molecule at 298.15K (units: eV/K)" ) - bond_types: Optional[Dict[str, List[float]]] = Field( - None, - description="Dictionaries of bond types to their length, e.g. C-O to a list of the lengths of C-O bonds in " - "Angstrom.", + free_energy: Optional[Dict[str, Optional[float]]] = Field( + None, description="Gibbs free energy of the molecule at 298.15K (units: eV)" ) - bonds: Optional[List[Tuple[int, int]]] = Field( + # vibrational properties + vibration_property_ids: Optional[Dict[str, str]] = Field( None, - description="List of bonds. Each bond takes the form (a, b), where a and b are 0-indexed atom indices", + description="Solvent:property ID map for each VibrationDoc for this molecule.", ) - bonds_nometal: Optional[List[Tuple[int, int]]] = Field( + vibration_levels_of_theory: Optional[Dict[str, str]] = Field( None, - description="List of bonds with all metal ions removed. Each bond takes the form in the form (a, b), where a " - "and b are 0-indexed atom indices.", + description="Solvent:level of theory map for each VibrationDoc for this molecule.", ) - -class MultipolesComposite(BaseModel): - """ - Summary information obtained from ElectricMultipoleDocs - """ - - property_id: Optional[str] = Field( - None, - description="Property ID for this ElectricMultipoleDoc.", + frequencies: Optional[Dict[str, List[float]]] = Field( + None, description="List of molecular vibrational frequencies" ) - level_of_theory: Optional[str] = Field( + frequency_modes: Optional[Dict[str, List[List[List[float]]]]] = Field( None, - description="Level of theory for this ElectricMultipoleDoc.", + description="Vibrational frequency modes of the molecule (units: Angstrom)", ) - total_dipole: Optional[float] = Field( + ir_intensities: Optional[Dict[str, List[float]]] = Field( None, - description="Total molecular dipole moment (Debye)", + title="IR intensities", + description="Intensities for infrared vibrational spectrum peaks", ) - resp_total_dipole: Optional[float] = Field( + ir_activities: Optional[Dict[str, List]] = Field( None, - description="Total dipole moment, calculated via restrained electrostatic potential (RESP) (Debye)", + title="IR activities", + description="List indicating if frequency-modes are IR-active", ) - -class RedoxComposite(BaseModel): - """ - Summary information obtained from RedoxDocs - """ - - property_id: Optional[str] = Field( - None, description="Property ID for this RedoxDoc." + # natural bonding orbitals + orbitals_property_ids: Optional[Dict[str, str]] = Field( + None, + description="Solvent:property ID map for each OrbitalDoc for this molecule.", ) - level_of_theory: Optional[str] = Field( + orbitals_levels_of_theory: Optional[Dict[str, str]] = Field( None, - description="Level of theory for this RedoxDoc.", + description="Solvent:level of theory map for each OrbitalDoc for this molecule.", ) - electron_affinity: Optional[float] = Field( - None, description="Vertical electron affinity in eV" + open_shell: Optional[Dict[str, bool]] = Field( + None, description="Is this molecule open-shell (spin multiplicity != 1)?" ) - ea_task_id: Optional[MPID] = Field( - None, description="Molecule ID for electron affinity" + nbo_population: Optional[Dict[str, Optional[List[NaturalPopulation]]]] = Field( + None, description="Natural electron populations of the molecule" ) - - ionization_energy: Optional[float] = Field( - None, description="Vertical ionization energy in eV" + nbo_lone_pairs: Optional[Dict[str, Optional[List[LonePair]]]] = Field( + None, description="Lone pair orbitals of a closed-shell molecule" ) - - ie_task_id: Optional[MPID] = Field( - None, description="Molecule ID for ionization energy" + nbo_bonds: Optional[Dict[str, Optional[List[Bond]]]] = Field( + None, description="Bond-like orbitals of a closed-shell molecule" ) - - reduction_free_energy: Optional[float] = Field( - None, description="Adiabatic free energy of reduction" + nbo_interactions: Optional[Dict[str, Optional[List[Interaction]]]] = Field( + None, description="Orbital-orbital interactions of a closed-shell molecule" ) - red_molecule_id: Optional[MPculeID] = Field( - None, description="Molecule ID for adiabatic reduction" + alpha_population: Optional[Dict[str, Optional[List[NaturalPopulation]]]] = Field( + None, + description="Natural electron populations of the alpha electrons of an " + "open-shell molecule", ) - - oxidation_free_energy: Optional[float] = Field( - None, description="Adiabatic free energy of oxidation" + beta_population: Optional[Dict[str, Optional[List[NaturalPopulation]]]] = Field( + None, + description="Natural electron populations of the beta electrons of an " + "open-shell molecule", ) - - ox_molecule_id: Optional[MPculeID] = Field( - None, description="Molecule ID for adiabatic oxidation" + alpha_lone_pairs: Optional[Dict[str, Optional[List[LonePair]]]] = Field( + None, description="Alpha electron lone pair orbitals of an open-shell molecule" ) - - reduction_potential: Optional[float] = Field( + beta_lone_pairs: Optional[Dict[str, Optional[List[LonePair]]]] = Field( + None, description="Beta electron lone pair orbitals of an open-shell molecule" + ) + alpha_bonds: Optional[Dict[str, Optional[List[Bond]]]] = Field( + None, description="Alpha electron bond-like orbitals of an open-shell molecule" + ) + beta_bonds: Optional[Dict[str, Optional[List[Bond]]]] = Field( + None, description="Beta electron bond-like orbitals of an open-shell molecule" + ) + alpha_interactions: Optional[Dict[str, Optional[List[Interaction]]]] = Field( None, - description="Reduction potential referenced to the standard hydrogen electrode (SHE) (units: V)", + description="Alpha electron orbital-orbital interactions of an open-shell molecule", ) - - oxidation_potential: Optional[float] = Field( + beta_interactions: Optional[Dict[str, Optional[List[Interaction]]]] = Field( None, - description="Oxidation potential referenced to the standard hydrogen electrode (SHE) (units: V)", + description="Beta electron orbital-orbital interactions of an open-shell molecule", ) - -class MetalBindingComposite(BaseModel): - """ - Summary information obtained from MetalBindingDocs - """ - - property_id: Optional[str] = Field( - None, description="Property ID for this MetalBindingDoc." + # partial charges + partial_charges_property_ids: Optional[Dict[str, Dict[str, str]]] = Field( + None, + description="Solvent:method:property ID map for each PartialChargesDoc for this molecule.", ) - level_of_theory: Optional[str] = Field( + partial_charges_levels_of_theory: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="Level of theory for this MetalBindingDoc.", + description="Solvent:method:level of theory map for each PartialChargesDoc for this molecule.", ) - binding_partial_charges_property_id: Optional[str] = Field( + partial_charges: Optional[Dict[str, Dict[str, List[float]]]] = Field( None, - description="ID of PartialChargesDoc used to estimate metal charge", + description="Atomic partial charges for the molecule using different partitioning schemes " + "(Mulliken, Restrained Electrostatic Potential, Natural Bonding Orbitals, etc.)", ) - binding_partial_spins_property_id: Optional[str] = Field( + # partial spins + partial_spins_property_ids: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="ID of PartialSpinsDoc used to estimate metal spin", + description="Solvent:method:property ID map for each PartialSpinsDoc for this molecule.", ) - binding_partial_charges_lot_solvent: Optional[str] = Field( + partial_spins_levels_of_theory: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="Combination of level of theory and solvent used to calculate atomic partial charges", + description="Solvent:method:level of theory map for each PartialSpinsDoc for this molecule.", ) - binding_partial_spins_lot_solvent: Optional[str] = Field( + partial_spins: Optional[Dict[str, Dict[str, List[float]]]] = Field( None, - description="Combination of level of theory and solvent used to calculate atomic partial spins", + description="Atomic partial spins for the molecule using different partitioning schemes " + "(Mulliken, Natural Bonding Orbitals, etc.)", ) - binding_charge_spin_method: Optional[str] = Field( + # bonding + bonding_property_ids: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="The method used for partial charges and spins (must be the same).", + description="Solvent:method:property ID map for each MoleculeBondingDoc for this molecule.", ) - binding_bonding_property_id: Optional[str] = Field( + bonding_levels_of_theory: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="ID of MoleculeBondingDoc used to detect bonding in this molecule", + description="Solvent:method:level of theory map for each MoleculeBondingDoc for this molecule.", ) - binding_bonding_lot_solvent: Optional[str] = Field( + molecule_graph: Optional[Dict[str, Dict[str, MoleculeGraph]]] = Field( None, - description="Combination of level of theory and solvent used to determine the coordination environment " - "of the metal atom or ion", + description="Molecular graph representations of the molecule using different " + "definitions of bonding.", ) - binding_bonding_method: Optional[str] = Field( - None, description="The method used for to define bonding." + bond_types: Optional[Dict[str, Dict[str, Dict[str, List[float]]]]] = Field( + None, + description="Dictionaries of bond types to their length under different " + "definitions of bonding, e.g. C-O to a list of the lengths of " + "C-O bonds in Angstrom.", ) - binding_thermo_property_id: Optional[str] = Field( + bonds: Optional[Dict[str, Dict[str, List[Tuple[int, int]]]]] = Field( None, - description="ID of MoleculeThermoDoc used to obtain this molecule's thermochemistry", + description="List of bonds under different definitions of bonding. Each bond takes " + "the form (a, b), where a and b are 0-indexed atom indices", ) - binding_thermo_lot_solvent: Optional[str] = Field( + bonds_nometal: Optional[Dict[str, Dict[str, List[Tuple[int, int]]]]] = Field( None, - description="Combination of level of theory and solvent used for uncorrected thermochemistry", + description="List of bonds under different definitions of bonding with all metal ions " + "removed. Each bond takes the form in the form (a, b), where a and b are " + "0-indexed atom indices.", ) - binding_thermo_correction_lot_solvent: Optional[str] = Field( - None, - description="Combination of level of theory and solvent used to correct the electronic energy", + # redox properties + redox_property_ids: Optional[Dict[str, str]] = Field( + None, description="Solvent:property ID map for each RedoxDoc for this molecule." ) - binding_thermo_combined_lot_solvent: Optional[str] = Field( + redox_levels_of_theory: Optional[Dict[str, str]] = Field( None, - description="Combination of level of theory and solvent used for molecular thermochemistry, combining " - "both the frequency calculation and (potentially) the single-point energy correction.", + description="Solvent:level of theory map for each RedoxDoc for this molecule.", ) - binding_data: Optional[List[MetalBindingData]] = Field( - None, description="Binding data for each metal atom or ion in the molecule" + electron_affinity: Optional[Dict[str, float]] = Field( + None, description="Vertical electron affinity in eV" ) - -class MoleculeSummaryDoc(PropertyDoc): - """ - Summary information about molecules and their properties, useful for searching. - """ - - property_name: str = "summary" - - # molecules - molecules: Dict[str, Molecule] = Field( - ..., - description="The lowest energy optimized structures for this molecule for each solvent.", + ea_task_id: Optional[Dict[str, MPID]] = Field( + None, description="Molecule ID for electron affinity" ) - molecule_levels_of_theory: Optional[Dict[str, str]] = Field( - None, - description="Level of theory used to optimize the best molecular structure for each solvent.", + ionization_energy: Optional[Dict[str, float]] = Field( + None, description="Vertical ionization energy in eV" ) - species_hash: Optional[str] = Field( - None, - description="Weisfeiler Lehman (WL) graph hash using the atom species as the graph " - "node attribute.", - ) - coord_hash: Optional[str] = Field( - None, - description="Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph " - "node attribute.", + ie_task_id: Optional[Dict[str, MPID]] = Field( + None, description="Molecule ID for ionization energy" ) - inchi: Optional[str] = Field( - None, description="International Chemical Identifier (InChI) for this molecule" - ) - inchi_key: Optional[str] = Field( - None, description="Standardized hash of the InChI for this molecule" + reduction_free_energy: Optional[Dict[str, float]] = Field( + None, description="Adiabatic free energy of reduction" ) - task_ids: List[MPID] = Field( - [], - title="Calculation IDs", - description="List of Calculation IDs associated with this molecule.", + red_molecule_id: Optional[Dict[str, MPculeID]] = Field( + None, description="Molecule ID for adiabatic reduction" ) - similar_molecules: List[MPculeID] = Field( - [], description="IDs associated with similar molecules" + oxidation_free_energy: Optional[Dict[str, float]] = Field( + None, description="Adiabatic free energy of oxidation" ) - constituent_molecules: List[MPculeID] = Field( - [], - description="IDs of associated MoleculeDocs used to construct this molecule.", + ox_molecule_id: Optional[Dict[str, MPculeID]] = Field( + None, description="Molecule ID for adiabatic oxidation" ) - unique_calc_types: Optional[List[CalcType]] = Field( + reduction_potential: Optional[Dict[str, float]] = Field( None, - description="Collection of all unique calculation types used for this molecule", + description="Reduction potential referenced to the standard hydrogen electrode (SHE) (units: V)", ) - unique_task_types: Optional[List[TaskType]] = Field( + oxidation_potential: Optional[Dict[str, float]] = Field( None, - description="Collection of all unique task types used for this molecule", + description="Oxidation potential referenced to the standard hydrogen electrode (SHE) (units: V)", ) - unique_levels_of_theory: Optional[List[LevelOfTheory]] = Field( + # metal binding properties + binding_partial_charges_property_id: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="Collection of all unique levels of theory used for this molecule", + description="ID of PartialChargesDoc used to estimate metal charge", ) - unique_solvents: Optional[List[str]] = Field( + binding_partial_spins_property_id: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="Collection of all unique solvents (solvent parameters) used for this molecule", + description="ID of PartialSpinsDoc used to estimate metal spin", ) - unique_lot_solvents: Optional[List[str]] = Field( + binding_partial_charges_lot_solvent: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="Collection of all unique combinations of level of theory and solvent used for this molecule", + description="Combination of level of theory and solvent used to calculate atomic partial charges", ) - # Properties - - thermo: Optional[Dict[str, ThermoComposite]] = Field( + binding_partial_spins_lot_solvent: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="A summary of thermodynamic data available for this molecule, organized by solvent", + description="Combination of level of theory and solvent used to calculate atomic partial spins", ) - vibration: Optional[Dict[str, VibrationComposite]] = Field( + binding_charge_spin_method: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="A summary of the vibrational data available for this molecule, organized by solvent", + description="The method used for partial charges and spins (must be the same).", ) - orbitals: Optional[Dict[str, OrbitalComposite]] = Field( + binding_bonding_property_id: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="A summary of the orbital (NBO) data available for this molecule, organized by solvent", + description="ID of MoleculeBondingDoc used to detect bonding in this molecule", ) - partial_charges: Optional[Dict[str, Dict[str, PartialChargesComposite]]] = Field( + binding_bonding_lot_solvent: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="A summary of the partial charge data available for this molecule, organized by solvent and by " - "method", + description="Combination of level of theory and solvent used to determine the coordination environment " + "of the metal atom or ion", ) - partial_spins: Optional[Dict[str, Dict[str, PartialSpinsComposite]]] = Field( - None, - description="A summary of the partial spin data available for this molecule, organized by solvent and by " - "method", + binding_bonding_method: Optional[Dict[str, Dict[str, str]]] = Field( + None, description="The method used for to define bonding." ) - bonding: Optional[Dict[str, Dict[str, BondingComposite]]] = Field( + binding_thermo_property_id: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="A summary of the bonding data available for this molecule, organized by solvent and by method", + description="ID of MoleculeThermoDoc used to obtain this molecule's thermochemistry", ) - multipole_moments: Optional[Dict[str, MultipolesComposite]] = Field( + binding_thermo_lot_solvent: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="A summary of the electric multipole data available for this molecule, organized by solvent", + description="Combination of level of theory and solvent used for uncorrected thermochemistry", ) - redox: Optional[Dict[str, RedoxComposite]] = Field( + binding_thermo_correction_lot_solvent: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="A summary of the redox data available for this molecule, organized by solvent", + description="Combination of level of theory and solvent used to correct the electronic energy", ) - metal_binding: Optional[Dict[str, Dict[str, MetalBindingComposite]]] = Field( + binding_thermo_combined_lot_solvent: Optional[Dict[str, Dict[str, str]]] = Field( None, - description="A summary of the metal binding data available for this molecule, organized by solvent and by " - "method", + description="Combination of level of theory and solvent used for molecular thermochemistry, combining " + "both the frequency calculation and (potentially) the single-point energy correction.", + ) + + binding_data: Optional[Dict[str, Dict[str, List[MetalBindingData]]]] = Field( + None, description="Binding data for each metal atom or ion in the molecule" ) # has props - has_props: Optional[Dict[str, bool]] = Field( - None, - description="Properties available for this molecule", + has_props: Optional[List[HasProps]] = Field( + None, description="List of properties that are available for a given material." ) @classmethod def from_docs(cls, molecule_id: MPculeID, docs: Dict[str, Any]): """Converts a bunch of property docs into a SummaryDoc""" - doc = _copy_from_docs(**docs) + doc = _copy_from_doc(docs) if len(doc["has_props"]) == 0: raise ValueError("Missing minimal properties!") @@ -494,6 +468,8 @@ def from_docs(cls, molecule_id: MPculeID, docs: Dict[str, Any]): property_id = h.hexdigest() doc["property_id"] = property_id + doc["has_props"] = list(set(doc["has_props"])) + return MoleculeSummaryDoc(molecule_id=molecule_id, **doc) @@ -506,7 +482,6 @@ def from_docs(cls, molecule_id: MPculeID, docs: Dict[str, Any]): "elements", "nelements", "composition", - "composition_reduced", "formula_alphabetical", "chemsys", "symmetry", @@ -529,23 +504,41 @@ def from_docs(cls, molecule_id: MPculeID, docs: Dict[str, Any]): HasProps.thermo.value: [ "electronic_energy", "zero_point_energy", + "rt", "total_enthalpy", "total_entropy", + "translational_enthalpy", + "translational_entropy", + "rotational_enthalpy", + "rotational_entropy", + "vibrational_enthalpy", + "vibrational_entropy", "free_energy", ], HasProps.vibration.value: [ "frequencies", + "frequency_modes", + "ir_intensities", + "ir_activities", ], HasProps.orbitals.value: [ "open_shell", + "nbo_population", + "nbo_lone_pairs", + "nbo_bonds", + "nbo_interactions", + "alpha_population", + "beta_population", + "alpha_lone_pairs", + "beta_lone_pairs", + "alpha_bonds", + "beta_bonds", + "alpha_interactions", + "beta_interactions", ], HasProps.partial_charges.value: ["partial_charges"], HasProps.partial_spins.value: ["partial_spins"], - HasProps.bonding.value: ["bond_types", "bonds", "bonds_nometal"], - HasProps.multipole_moments.value: [ - "total_dipole", - "resp_total_dipole", - ], + HasProps.bonding.value: ["molecule_graph", "bond_types", "bonds", "bonds_nometal"], HasProps.redox.value: [ "electron_affinity", "ea_task_id", @@ -576,101 +569,89 @@ def from_docs(cls, molecule_id: MPculeID, docs: Dict[str, Any]): } -def _copy_from_docs( - molecules: Dict[str, Any], - partial_charges: Optional[Dict[str, Dict[str, Dict[str, Any]]]] = None, - partial_spins: Optional[Dict[str, Dict[str, Dict[str, Any]]]] = None, - bonding: Optional[Dict[str, Dict[str, Dict[str, Any]]]] = None, - metal_binding: Optional[Dict[str, Dict[str, Dict[str, Any]]]] = None, - multipole_moments: Optional[Dict[str, Dict[str, Any]]] = None, - orbitals: Optional[Dict[str, Dict[str, Any]]] = None, - redox: Optional[Dict[str, Dict[str, Any]]] = None, - thermo: Optional[Dict[str, Dict[str, Any]]] = None, - vibration: Optional[Dict[str, Dict[str, Any]]] = None, -): - """Helper function to cut down documents to composite models and then combine to create a MoleculeSummaryDoc""" - - has_props: Dict[str, bool] = {str(val.value): False for val in HasProps} - d: Dict[str, Any] = {"has_props": has_props, "origins": []} - - # Molecules is special because there should only ever be one - # MoleculeDoc for a given molecule - # There are not multiple MoleculeDocs for different solvents - d["has_props"][HasProps.molecules.value] = True - for copy_key in summary_fields[HasProps.molecules.value]: - d[copy_key] = molecules[copy_key] - - doc_type_mapping = { - HasProps.partial_charges.value: (partial_charges, PartialChargesComposite), - HasProps.partial_spins.value: (partial_spins, PartialSpinsComposite), - HasProps.bonding.value: (bonding, BondingComposite), - HasProps.metal_binding.value: (metal_binding, MetalBindingComposite), - HasProps.multipole_moments.value: (multipole_moments, MultipolesComposite), - HasProps.orbitals.value: (orbitals, OrbitalComposite), - HasProps.redox.value: (redox, RedoxComposite), - HasProps.thermo.value: (thermo, ThermoComposite), - HasProps.vibration.value: (vibration, VibrationComposite), - } - - by_method = { - HasProps.partial_charges.value, - HasProps.partial_spins.value, - HasProps.bonding.value, - HasProps.metal_binding.value, - } +def _copy_from_doc(doc: Dict[str, Any]): + """Helper function to copy the list of keys over from amalgamated document""" + + # Doc format: + # {property0: {...}, + # property1: {solvent1: {...}, solvent2: {...}}, + # property2: {solvent1: [{...}, {...}], solvent2: [{...}, {...}]} + # } + + d: Dict[str, Any] = {"has_props": []} # Function to grab the keys and put them in the root doc for doc_key in summary_fields: - sub_docs, target_type = doc_type_mapping.get(doc_key, (None, None)) - - # No information for this particular set of properties - # Shouldn't happen, but can - if sub_docs is None or target_type is None: - composite_docs = None + sub_doc = doc.get(doc_key, None) + + if doc_key == "molecules": + # Molecules is special because there should only ever be one + # MoleculeDoc for a given molecule + # There are not multiple MoleculeDocs for different solvents + if sub_doc is None: + break + for copy_key in summary_fields[doc_key]: + d[copy_key] = sub_doc[copy_key] else: - composite_docs = dict() # type: ignore[var-annotated] - - if isinstance(sub_docs, dict) and len(sub_docs) > 0: - d["has_props"][doc_key] = True - - if doc_key in by_method: - for solvent, solv_entries in sub_docs.items(): - composite_docs[solvent] = dict() + # No information for this particular set of properties + # Shouldn't happen, but can + if sub_doc is None: + continue + + sd, by_method = sub_doc + + if isinstance(sd, dict) and len(sd) > 0: + d["has_props"].append(doc_key) + for copy_key in summary_fields[doc_key]: + d[copy_key] = dict() + + if by_method: + for solvent, solv_entries in sd.items(): + d[copy_key][solvent] = dict() + for method, entry in solv_entries.items(): + if entry.get(copy_key) is not None: + d[copy_key][solvent][method] = entry[copy_key] + if len(d[copy_key][solvent]) == 0: + # If this key was not populated at all for this solvent, get rid of it + del d[copy_key][solvent] + else: + for solvent, entry in sd.items(): + if entry.get(copy_key) is not None: + d[copy_key][solvent] = entry[copy_key] + + if len(d[copy_key]) == 0: + # If this key was not populated at all, set it to None + d[copy_key] = None + + # Populate property id and level of theory values + d[doc_key + "_property_ids"] = dict() + d[doc_key + "_levels_of_theory"] = dict() + if by_method: + for solvent, solv_entries in sd.items(): + d[doc_key + "_property_ids"][solvent] = dict() + d[doc_key + "_levels_of_theory"][solvent] = dict() for method, entry in solv_entries.items(): - composite_docs[solvent][method] = dict() - for copy_key in summary_fields[doc_key]: - composite_docs[solvent][method][copy_key] = entry.get( - copy_key - ) - - composite_docs[solvent][method]["property_id"] = entry.get( + d[doc_key + "_property_ids"][solvent][method] = entry[ "property_id" - ) - composite_docs[solvent][method][ + ] + d[doc_key + "_levels_of_theory"][solvent][method] = entry[ "level_of_theory" - ] = entry.get("level_of_theory") - - # Convert to appropriate BaseModel - composite_docs[solvent][method] = target_type( - **composite_docs[solvent][method] - ) + ] + if len(d[doc_key + "_property_ids"][solvent]) == 0: + del d[doc_key + "_property_ids"][solvent] + if len(d[doc_key + "_levels_of_theory"][solvent]) == 0: + del d[doc_key + "_levels_of_theory"][solvent] else: - for solvent, entry in sub_docs.items(): - composite_docs[solvent] = dict() - for copy_key in summary_fields[doc_key]: - composite_docs[solvent][copy_key] = entry.get(copy_key) - - composite_docs[solvent]["property_id"] = entry.get( - "property_id" - ) - composite_docs[solvent]["level_of_theory"] = entry.get( + for solvent, entry in sd.items(): + d[doc_key + "_property_ids"][solvent] = entry["property_id"] + d[doc_key + "_levels_of_theory"][solvent] = entry[ "level_of_theory" - ) - - # Convert to appropriate BaseModel - composite_docs[solvent] = target_type(**composite_docs[solvent]) + ] - d[doc_key] = composite_docs + if len(d[doc_key + "_property_ids"]) == 0: + d[doc_key + "_property_ids"] = None + if len(d[doc_key + "_levels_of_theory"]) == 0: + d[doc_key + "_levels_of_theory"] = None return d diff --git a/emmet-core/emmet/core/molecules/trajectory.py b/emmet-core/emmet/core/molecules/trajectory.py deleted file mode 100644 index 093091a1c3..0000000000 --- a/emmet-core/emmet/core/molecules/trajectory.py +++ /dev/null @@ -1,506 +0,0 @@ -from typing import List, Optional, Union -from hashlib import blake2b - -import numpy as np - -from pydantic import Field - -from pymatgen.core.periodic_table import Element -from pymatgen.core.structure import Molecule -from pymatgen.core.trajectory import Trajectory - -from emmet.core.mpid import MPculeID -from emmet.core.material import PropertyOrigin -from emmet.core.qchem.task import TaskDocument -from emmet.core.molecules.molecule_property import PropertyDoc - - -__author__ = "Evan Spotte-Smith " - - -class ForcesDoc(PropertyDoc): - property_name: str = "forces" - - forces: List[List[float]] = Field(..., description="Atomic forces (units: Ha/Bohr)") - - precise_forces: Optional[List[List[float]]] = Field( - None, description="High-precision atomic forces (units: Ha/Bohr)" - ) - - pcm_forces: Optional[List[List[float]]] = Field( - None, - description="Electrostatic atomic forces from polarizable continuum model (PCM) implicit solvation " - "(units: Ha/Bohr).", - ) - - cds_forces: Optional[List[List[float]]] = Field( - None, - description="Atomic force contributions from cavitation, dispersion, and structural rearrangement in the SMx " - "family of implicit solvent models (units: Ha/Bohr)", - ) - - average_force_magnitude: Optional[float] = Field( - None, description="Average magnitude of atomic forces (units: Ha/Bohr)" - ) - - max_force_magnitude: Optional[float] = Field( - None, - description="Maximum magnitude of atomic forces (units: Ha/Bohr)", - ) - - min_force_magnitude: Optional[float] = Field( - None, - description="Minimum magnitude of atomic forces (units: Ha/Bohr)", - ) - - @classmethod - def from_task( - cls, - task: TaskDocument, - molecule_id: MPculeID, - deprecated: bool = False, - **kwargs, - ): # type: ignore[override] - """ - Construct a force document from a task document - - :param task: document from which force properties can be extracted - :param molecule_id: MPculeID - :param deprecated: bool. Is this document deprecated? - :param kwargs: to pass to PropertyDoc - :return: - """ - - if task.task_type.value != "Force": - raise ValueError( - "ForcesDoc can only be constructed from force calculations," - f"not {task.task_type.value}!" - ) - - mol = task.output.initial_molecule - - forces = task.output.gradients - precise_forces = task.output.precise_gradients - pcm_forces = task.output.pcm_gradients - cds_forces = task.output.CDS_gradients - - calc = task.calcs_reversed[0] - - # Precise forces are either in output or don't exist - # For PCM and CDS forces, can check "calcs_reversed" - if pcm_forces is None: - pcm_forces = calc.get("pcm_gradients") - - if cds_forces is None: - cds_forces = calc.get("CDS_gradients") - - # Basic stats - if precise_forces is not None: - magnitudes = [np.linalg.norm(np.asarray(f)) for f in precise_forces] - else: - magnitudes = [np.linalg.norm(np.asarray(f)) for f in forces] - - average_force_magnitude = np.mean(magnitudes) - max_force_magnitude = max(magnitudes) - min_force_magnitude = min(magnitudes) - - id_string = f"forces-{molecule_id}-{task.task_id}-{task.lot_solvent}" - h = blake2b() - h.update(id_string.encode("utf-8")) - property_id = h.hexdigest() - - return super().from_molecule( - meta_molecule=mol, - property_id=property_id, - molecule_id=molecule_id, - level_of_theory=task.level_of_theory, - solvent=task.solvent, - lot_solvent=task.lot_solvent, - forces=forces, - precise_forces=precise_forces, - pcm_forces=pcm_forces, - cds_forces=cds_forces, - average_force_magnitude=average_force_magnitude, - max_force_magnitude=max_force_magnitude, - min_force_magnitude=min_force_magnitude, - origins=[PropertyOrigin(name="forces", task_id=task.task_id)], - deprecated=deprecated, - **kwargs, - ) - - -class TrajectoryDoc(PropertyDoc): - property_name: str = "optimization_trajectory" - - num_trajectories: int = Field( - ..., - description="Number of separate optimization trajectories extracted from this task", - ) - - species: List[Union[Element, str]] = Field( - ..., - description="Element or element name for each atom in the molecule for each optimization step", - ) - - geometries: List[List[List[List[float]]]] = Field( - ..., - description="XYZ positions of each atom in the molecule for each optimization step for each optimization " - "trajectory (units: Angstrom)", - ) - - energies: List[List[float]] = Field( - ..., - description="Electronic energies for each optimization step for each optimization trajectory (units: Hartree)", - ) - - forces: List[List[List[List[float]]]] = Field( - ..., - description="Forces on each atom for each optimization step for each optimization trajectory (units: Ha/Bohr)", - ) - - pcm_forces: List[Optional[List[List[List[float]]]]] = Field( - None, - description="Electrostatic atomic forces from polarizable continuum model (PCM) implicit solvation " - "for each optimization step for each optimization trajectory (units: Ha/Bohr).", - ) - - cds_forces: List[Optional[List[List[List[float]]]]] = Field( - None, - description="Atomic force contributions from cavitation, dispersion, and structural rearrangement in the SMx " - "family of implicit solvent models, for each optimization step for each optimization trajectory " - "(units: Ha/Bohr)", - ) - - mulliken_partial_charges: List[Optional[List[List[float]]]] = Field( - None, - description="Partial charges of each atom for each optimization step for each optimization trajectory, using " - "the Mulliken method", - ) - - mulliken_partial_spins: List[Optional[List[List[float]]]] = Field( - None, - description="Partial spins of each atom for each optimization step for each optimization trajectory, using " - "the Mulliken method", - ) - - resp_partial_charges: List[Optional[List[List[float]]]] = Field( - None, - description="Partial charges of each atom for each optimization step for each optimization trajectory, using " - "the restrained electrostatic potential (RESP) method", - ) - - dipole_moments: List[Optional[List[List[float]]]] = Field( - None, - description="Molecular dipole moment for each optimization step for each optimization trajectory, " - "(units: Debye)", - ) - - resp_dipole_moments: List[Optional[List[List[float]]]] = Field( - None, - description="Molecular dipole moment for each optimization step for each optimization trajectory, " - "using the restrainted electrostatic potential (RESP) method (units: Debye)", - ) - - @property - def molecules(self) -> List[List[Molecule]]: - """ - Geometries along the optimization trajectory, represented as pymatgen Molecule objects. - - Args: - self - - Returns: - List[Molecule]: the optimization trajectory as a list of Molecules - - """ - - return [ - [ - Molecule( - self.species, - geom, - charge=self.charge, - spin_multiplicity=self.spin_multiplicity, - ) - for geom in trajectory - ] - for trajectory in self.geometries - ] - - def as_trajectories(self) -> List[Trajectory]: - """ - Represent this TrajectoryDoc as a list of pymatgen Trajectory objects. - - Args: - self - - Returns: - trajectories (List[Trajectory]): TrajectoryDoc represented as a collection of pymatgen Trajectory objects - - """ - - trajectories = list() - - mol_trajectories = self.molecules - - for ii, mols in enumerate(mol_trajectories): - num_steps = len(mols) - - # Frame (structure) properties - frame_props = { - "energies": self.energies[ii], - "dipole_moments": self.dipole_moments[ii], - "resp_dipole_moments": self.resp_dipole_moments[ii], - } - - # Site (atomic) properties - site_props = { - "forces": self.forces[ii], - "pcm_forces": self.pcm_forces[ii], - "cds_forces": self.cds_forces[ii], - "mulliken_partial_charges": self.mulliken_partial_charges[ii], - "mulliken_partial_spins": self.mulliken_partial_spins[ii], - "resp_partial_charges": self.resp_partial_charges[ii], - } - - # Convert into a Trajectory object - traj_frame_props = list() - traj_mols = list() - for jj in range(num_steps): - step_dict = dict() - - for k, v in frame_props.items(): - if v is not None: - step_dict[k] = v[jj] # type: ignore - - step_mol = mols[jj] - for k, v in site_props.items(): # type: ignore - if v is not None: - step_mol.add_site_property(property_name=k, values=v[jj]) # type: ignore[arg-type] - - traj_mols.append(step_mol) - - traj_frame_props.append(step_dict) - - traj = Trajectory.from_molecules( - traj_mols, frame_properties=traj_frame_props, time_step=None - ) # type: ignore[arg-type] - trajectories.append(traj) - - return trajectories - - @classmethod - def from_task( - cls, - task: TaskDocument, - molecule_id: MPculeID, - deprecated: bool = False, - **kwargs, - ): # type: ignore[override] - """ - Construct a trajectory document from a task document - - :param task: document from which force properties can be extracted - :param molecule_id: MPculeID - :param deprecated: bool. Is this document deprecated? - :param kwargs: to pass to PropertyDoc - :return: - """ - - if task.task_type.value not in [ - "Geometry Optimization", - "Frequency Flattening Geometry Optimization", - "Transition State Geometry Optimization", - "Frequency Flattening Transition State Geometry Optimization", - ]: - raise ValueError( - "TrajectoryDoc can only be constructed from geometry optimization calculations," - f"not {task.task_type.value}!" - ) - - if task.output.optimized_molecule is not None: - mol = task.output.optimized_molecule - else: - mol = task.output.initial_molecule - - multiplicity = mol.spin_multiplicity - - species = None - geometries = list() # type: ignore - energies = list() - total_gradients = list() - pcm_gradients = list() - cds_gradients = list() - mulliken_partial_charges = list() - mulliken_partial_spins = list() - resp_partial_charges = list() - dipole_moments = list() - resp_dipole_moments = list() - - for calculation in task.calcs_reversed: - species = calculation.get("species", species) - - this_geometries = calculation.get("geometries") - this_energies = calculation.get("energy_trajectory") - this_total_gradients = calculation.get("gradients") - this_pcm_gradients = calculation.get("pcm_gradients") - this_cds_gradients = calculation.get("CDS_gradients") - - this_mulliken = calculation.get("Mulliken") - this_resp = calculation.get("RESP") - this_dipoles = calculation.get("dipoles") - - valid_trajectory = True - if this_geometries is None or this_energies is None: - # No valid geometry optimization found - valid_trajectory = False - elif len(this_energies) != len(this_total_gradients): - # Energies and forces cannot be trivially mapped - valid_trajectory = False - elif len(this_geometries) != len(this_energies): - # Initial geometry not included - common because of how parsing is done - if len(this_geometries) == len(this_energies) - 1: - this_geometries = [ - calculation["initial_geometry"] - ] + this_geometries - # Other issue - no one-to-one mapping of molecule structure and energy - else: - valid_trajectory = False - - if not valid_trajectory: - continue - - if isinstance(calculation["initial_molecule"], Molecule): - init_mol = calculation["initial_molecule"] # type: ignore - else: - init_mol = Molecule.from_dict(calculation["initial_molecule"]) # type: ignore - - if species is None: - species = init_mol.species # type: ignore - - # Number of steps - # All data in this (sub)-trajectory must have the same length - num_steps = len(geometries) - - this_dipole_moments = None - this_resp_dipole_moments = None - - # electric dipoles - if this_dipoles is not None: - if ( - this_dipoles.get("dipole") is not None - and len(this_dipoles["dipole"]) > 0 - ): - if ( - isinstance(this_dipoles["dipole"][0], list) - and len(this_dipoles["dipole"]) == num_steps - ): - this_dipole_moments = this_dipoles["dipole"] - if ( - this_dipoles.get("RESP_dipole") is not None - and len(this_dipoles["RESP_dipole"]) > 0 - ): - if ( - isinstance(this_dipoles["RESP_dipole"][0], list) - and len(this_dipoles["RESP_dipole"]) == num_steps - ): - this_resp_dipole_moments = this_dipoles["RESP_dipole"] - - this_mulliken_partial_charges = None - this_mulliken_partial_spins = None - this_resp_partial_charges = None - - # Partial charges/spins - if this_mulliken is not None: - if len(this_mulliken) == num_steps: - if int(multiplicity) == 1: - this_mulliken_partial_charges = this_mulliken - else: - # For open-shell molecules, need to split mulliken charges and spins - charges = list() - spins = list() - - for step in this_mulliken: - step_charges = list() - step_spins = list() - for atom in step: - step_charges.append(atom[0]) - step_spins.append(atom[1]) - charges.append(step_charges) - spins.append(step_spins) - - this_mulliken_partial_charges = charges - this_mulliken_partial_spins = spins - elif len(this_mulliken) == num_steps + 1: - last = np.asarray(this_mulliken[-1]) - seclast = np.asarray(this_mulliken[-2]) - if np.allclose(last, seclast): - if int(multiplicity) == 1: - this_mulliken_partial_charges = this_mulliken[:-1] - - else: - charges = list() - spins = list() - - for step in this_mulliken[::-1]: - step_charges = list() - step_spins = list() - for atom in step: - step_charges.append(atom[0]) - step_spins.append(atom[1]) - charges.append(step_charges) - spins.append(step_spins) - - this_mulliken_partial_charges = charges - this_mulliken_partial_spins = spins - - if this_resp is not None: - if len(this_resp) == num_steps: - this_resp_partial_charges = this_resp - elif len(this_resp) == num_steps + 1: - last = np.asarray(this_resp[-1]) - seclast = np.asarray(this_resp[-2]) - if np.allclose(last, seclast): - this_resp_partial_charges = this_resp[:-1] - - geometries.append(this_geometries) - energies.append(this_energies) - total_gradients.append(this_total_gradients) - pcm_gradients.append(this_pcm_gradients) - cds_gradients.append(this_cds_gradients) - mulliken_partial_charges.append(this_mulliken_partial_charges) - mulliken_partial_spins.append(this_mulliken_partial_spins) - resp_partial_charges.append(this_resp_partial_charges) - dipole_moments.append(this_dipole_moments) - resp_dipole_moments.append(this_resp_dipole_moments) - - num_trajectories = len(geometries) - - id_string = f"trajectory-{molecule_id}-{task.task_id}-{task.lot_solvent}" - h = blake2b() - h.update(id_string.encode("utf-8")) - property_id = h.hexdigest() - - return super().from_molecule( - meta_molecule=mol, - property_id=property_id, - molecule_id=molecule_id, - level_of_theory=task.level_of_theory, - solvent=task.solvent, - lot_solvent=task.lot_solvent, - num_trajectories=num_trajectories, - species=species, - geometries=geometries, - energies=energies, - forces=total_gradients, - pcm_forces=pcm_gradients, - cds_forces=cds_gradients, - mulliken_partial_charges=mulliken_partial_charges, - mulliken_partial_spins=mulliken_partial_spins, - resp_partial_charges=resp_partial_charges, - dipole_moments=dipole_moments, - resp_dipole_moments=resp_dipole_moments, - origins=[PropertyOrigin(name="trajectory", task_id=task.task_id)], - deprecated=deprecated, - **kwargs, - ) diff --git a/emmet-core/emmet/core/molecules/vibration.py b/emmet-core/emmet/core/molecules/vibration.py index 3bff090e93..73aa30c70c 100644 --- a/emmet-core/emmet/core/molecules/vibration.py +++ b/emmet-core/emmet/core/molecules/vibration.py @@ -1,4 +1,4 @@ -from typing import List, Optional +from typing import List from hashlib import blake2b from pydantic import Field @@ -33,24 +33,12 @@ class VibrationDoc(PropertyDoc): description="Intensities for IR vibrational spectrum peaks", ) - ir_activities: List[bool] = Field( + ir_activities: List = Field( ..., title="IR activities", description="List indicating if frequency-modes are IR-active", ) - raman_intensities: Optional[List[float]] = Field( - None, - title="Raman intensities", - description="Intensities for Raman spectrum peaks", - ) - - raman_activities: Optional[List[float]] = Field( - None, - title="Raman activities", - description="List indicating if frequency-modes are Raman-active", - ) - @classmethod def from_task( cls, @@ -79,37 +67,31 @@ def from_task( frequencies = task.output.frequencies frequency_modes = None - ir_intensities = None - ir_active = None - raman_intensities = None - raman_active = None + intensities = None + active = None for calc in task.calcs_reversed: - frequency_modes = calc.get("frequency_mode_vectors") - ir_intensities = calc.get("IR_intens") - ir_active = calc.get("IR_active") - raman_intensities = calc.get("raman_intens") - raman_active = calc.get("raman_active") - - # IR intensities and activities required - # Raman intensitives/activities are optional - if all( - [x is not None for x in [frequency_modes, ir_intensities, ir_active]] + if ( + calc.get("frequency_mode_vectors", None) is not None + and frequency_modes is None ): + frequency_modes = calc.get("frequency_mode_vectors") + + if calc.get("IR_intens", None) is not None and intensities is None: + intensities = calc.get("IR_intens") + + if calc.get("IR_active", None) is not None and active is None: + active = calc.get("IR_active") + + if all([x is not None for x in [frequency_modes, intensities, active]]): break if frequency_modes is None: raise Exception("No frequency modes in task!") - elif ir_intensities is None: + elif intensities is None: raise Exception("No IR intensities in task!") - elif ir_active is None: + elif active is None: raise Exception("No IR activities in task!") - ir_active = [True if ira.upper() == "YES" else False for ira in ir_active] - if raman_active is not None: - raman_active = [ - True if ra.upper() == "YES" else False for ra in raman_active - ] - warnings = list() if frequencies[0] < 0.0: warnings.append("Imaginary frequencies") @@ -129,10 +111,8 @@ def from_task( molecule=mol, frequencies=frequencies, frequency_modes=frequency_modes, - ir_intensities=ir_intensities, - ir_activities=ir_active, - raman_intensities=raman_intensities, - raman_activities=raman_active, + ir_intensities=intensities, + ir_activities=active, warnings=warnings, origins=[PropertyOrigin(name="vibrations", task_id=task.task_id)], deprecated=deprecated, diff --git a/emmet-core/emmet/core/qchem/calc_types/calc_types.py b/emmet-core/emmet/core/qchem/calc_types/calc_types.py index 27ae12cd31..d4e3ef95a5 100644 --- a/emmet-core/emmet/core/qchem/calc_types/calc_types.py +++ b/emmet-core/emmet/core/qchem/calc_types/calc_types.py @@ -14,5 +14,4 @@ TASK_TYPES = _calc_type_config.get("TASK_TYPES") BASIS_SETS = _calc_type_config.get("BASIS_SETS") SOLVENT_MODELS = _calc_type_config.get("SOLVENT_MODELS") - FUNCTIONALS = [rt for functionals in FUNCTIONAL_CLASSES.values() for rt in functionals] diff --git a/emmet-core/emmet/core/qchem/calc_types/enums.py b/emmet-core/emmet/core/qchem/calc_types/enums.py deleted file mode 100644 index a954c82593..0000000000 --- a/emmet-core/emmet/core/qchem/calc_types/enums.py +++ /dev/null @@ -1,4406 +0,0 @@ -""" -Autogenerated Enums for Q-Chem LevelOfTheory, TaskType, and CalcType. - -Do not edit this by hand to add or remove enums. -Instead, edit - dev_scripts/generate_enums.py -and/or - emmet/core/qchem/calc_types/calc_types.yaml -""" - -from emmet.core.utils import ValueEnum - - -class LevelOfTheory(ValueEnum): - """Levels of theory for calculations in Q-Chem.""" - - B3LYP_6_31g_d_PCM = "B3LYP/6-31g*/PCM" - B3LYP_6_31g_d_SMD = "B3LYP/6-31g*/SMD" - B3LYP_6_31g_d_VACUUM = "B3LYP/6-31g*/VACUUM" - B3LYP_def2_QZVPD_PCM = "B3LYP/def2-QZVPD/PCM" - B3LYP_def2_QZVPD_SMD = "B3LYP/def2-QZVPD/SMD" - B3LYP_def2_QZVPD_VACUUM = "B3LYP/def2-QZVPD/VACUUM" - B3LYP_def2_QZVPPD_PCM = "B3LYP/def2-QZVPPD/PCM" - B3LYP_def2_QZVPPD_SMD = "B3LYP/def2-QZVPPD/SMD" - B3LYP_def2_QZVPPD_VACUUM = "B3LYP/def2-QZVPPD/VACUUM" - B3LYP_def2_SVPD_PCM = "B3LYP/def2-SVPD/PCM" - B3LYP_def2_SVPD_SMD = "B3LYP/def2-SVPD/SMD" - B3LYP_def2_SVPD_VACUUM = "B3LYP/def2-SVPD/VACUUM" - B3LYP_def2_TZVPD_PCM = "B3LYP/def2-TZVPD/PCM" - B3LYP_def2_TZVPD_SMD = "B3LYP/def2-TZVPD/SMD" - B3LYP_def2_TZVPD_VACUUM = "B3LYP/def2-TZVPD/VACUUM" - B3LYP_def2_TZVPPD_PCM = "B3LYP/def2-TZVPPD/PCM" - B3LYP_def2_TZVPPD_SMD = "B3LYP/def2-TZVPPD/SMD" - B3LYP_def2_TZVPPD_VACUUM = "B3LYP/def2-TZVPPD/VACUUM" - B3LYP_def2_TZVPP_PCM = "B3LYP/def2-TZVPP/PCM" - B3LYP_def2_TZVPP_SMD = "B3LYP/def2-TZVPP/SMD" - B3LYP_def2_TZVPP_VACUUM = "B3LYP/def2-TZVPP/VACUUM" - B3LYP_def2_TZVP_PCM = "B3LYP/def2-TZVP/PCM" - B3LYP_def2_TZVP_SMD = "B3LYP/def2-TZVP/SMD" - B3LYP_def2_TZVP_VACUUM = "B3LYP/def2-TZVP/VACUUM" - B97M_V_6_31g_d_PCM = "B97M-V/6-31g*/PCM" - B97M_V_6_31g_d_SMD = "B97M-V/6-31g*/SMD" - B97M_V_6_31g_d_VACUUM = "B97M-V/6-31g*/VACUUM" - B97M_V_def2_QZVPD_PCM = "B97M-V/def2-QZVPD/PCM" - B97M_V_def2_QZVPD_SMD = "B97M-V/def2-QZVPD/SMD" - B97M_V_def2_QZVPD_VACUUM = "B97M-V/def2-QZVPD/VACUUM" - B97M_V_def2_QZVPPD_PCM = "B97M-V/def2-QZVPPD/PCM" - B97M_V_def2_QZVPPD_SMD = "B97M-V/def2-QZVPPD/SMD" - B97M_V_def2_QZVPPD_VACUUM = "B97M-V/def2-QZVPPD/VACUUM" - B97M_V_def2_SVPD_PCM = "B97M-V/def2-SVPD/PCM" - B97M_V_def2_SVPD_SMD = "B97M-V/def2-SVPD/SMD" - B97M_V_def2_SVPD_VACUUM = "B97M-V/def2-SVPD/VACUUM" - B97M_V_def2_TZVPD_PCM = "B97M-V/def2-TZVPD/PCM" - B97M_V_def2_TZVPD_SMD = "B97M-V/def2-TZVPD/SMD" - B97M_V_def2_TZVPD_VACUUM = "B97M-V/def2-TZVPD/VACUUM" - B97M_V_def2_TZVPPD_PCM = "B97M-V/def2-TZVPPD/PCM" - B97M_V_def2_TZVPPD_SMD = "B97M-V/def2-TZVPPD/SMD" - B97M_V_def2_TZVPPD_VACUUM = "B97M-V/def2-TZVPPD/VACUUM" - B97M_V_def2_TZVPP_PCM = "B97M-V/def2-TZVPP/PCM" - B97M_V_def2_TZVPP_SMD = "B97M-V/def2-TZVPP/SMD" - B97M_V_def2_TZVPP_VACUUM = "B97M-V/def2-TZVPP/VACUUM" - B97M_V_def2_TZVP_PCM = "B97M-V/def2-TZVP/PCM" - B97M_V_def2_TZVP_SMD = "B97M-V/def2-TZVP/SMD" - B97M_V_def2_TZVP_VACUUM = "B97M-V/def2-TZVP/VACUUM" - B97M_rV_6_31g_d_PCM = "B97M-rV/6-31g*/PCM" - B97M_rV_6_31g_d_SMD = "B97M-rV/6-31g*/SMD" - B97M_rV_6_31g_d_VACUUM = "B97M-rV/6-31g*/VACUUM" - B97M_rV_def2_QZVPD_PCM = "B97M-rV/def2-QZVPD/PCM" - B97M_rV_def2_QZVPD_SMD = "B97M-rV/def2-QZVPD/SMD" - B97M_rV_def2_QZVPD_VACUUM = "B97M-rV/def2-QZVPD/VACUUM" - B97M_rV_def2_QZVPPD_PCM = "B97M-rV/def2-QZVPPD/PCM" - B97M_rV_def2_QZVPPD_SMD = "B97M-rV/def2-QZVPPD/SMD" - B97M_rV_def2_QZVPPD_VACUUM = "B97M-rV/def2-QZVPPD/VACUUM" - B97M_rV_def2_SVPD_PCM = "B97M-rV/def2-SVPD/PCM" - B97M_rV_def2_SVPD_SMD = "B97M-rV/def2-SVPD/SMD" - B97M_rV_def2_SVPD_VACUUM = "B97M-rV/def2-SVPD/VACUUM" - B97M_rV_def2_TZVPD_PCM = "B97M-rV/def2-TZVPD/PCM" - B97M_rV_def2_TZVPD_SMD = "B97M-rV/def2-TZVPD/SMD" - B97M_rV_def2_TZVPD_VACUUM = "B97M-rV/def2-TZVPD/VACUUM" - B97M_rV_def2_TZVPPD_PCM = "B97M-rV/def2-TZVPPD/PCM" - B97M_rV_def2_TZVPPD_SMD = "B97M-rV/def2-TZVPPD/SMD" - B97M_rV_def2_TZVPPD_VACUUM = "B97M-rV/def2-TZVPPD/VACUUM" - B97M_rV_def2_TZVPP_PCM = "B97M-rV/def2-TZVPP/PCM" - B97M_rV_def2_TZVPP_SMD = "B97M-rV/def2-TZVPP/SMD" - B97M_rV_def2_TZVPP_VACUUM = "B97M-rV/def2-TZVPP/VACUUM" - B97M_rV_def2_TZVP_PCM = "B97M-rV/def2-TZVP/PCM" - B97M_rV_def2_TZVP_SMD = "B97M-rV/def2-TZVP/SMD" - B97M_rV_def2_TZVP_VACUUM = "B97M-rV/def2-TZVP/VACUUM" - B97_D3_6_31g_d_PCM = "B97-D3/6-31g*/PCM" - B97_D3_6_31g_d_SMD = "B97-D3/6-31g*/SMD" - B97_D3_6_31g_d_VACUUM = "B97-D3/6-31g*/VACUUM" - B97_D3_def2_QZVPD_PCM = "B97-D3/def2-QZVPD/PCM" - B97_D3_def2_QZVPD_SMD = "B97-D3/def2-QZVPD/SMD" - B97_D3_def2_QZVPD_VACUUM = "B97-D3/def2-QZVPD/VACUUM" - B97_D3_def2_QZVPPD_PCM = "B97-D3/def2-QZVPPD/PCM" - B97_D3_def2_QZVPPD_SMD = "B97-D3/def2-QZVPPD/SMD" - B97_D3_def2_QZVPPD_VACUUM = "B97-D3/def2-QZVPPD/VACUUM" - B97_D3_def2_SVPD_PCM = "B97-D3/def2-SVPD/PCM" - B97_D3_def2_SVPD_SMD = "B97-D3/def2-SVPD/SMD" - B97_D3_def2_SVPD_VACUUM = "B97-D3/def2-SVPD/VACUUM" - B97_D3_def2_TZVPD_PCM = "B97-D3/def2-TZVPD/PCM" - B97_D3_def2_TZVPD_SMD = "B97-D3/def2-TZVPD/SMD" - B97_D3_def2_TZVPD_VACUUM = "B97-D3/def2-TZVPD/VACUUM" - B97_D3_def2_TZVPPD_PCM = "B97-D3/def2-TZVPPD/PCM" - B97_D3_def2_TZVPPD_SMD = "B97-D3/def2-TZVPPD/SMD" - B97_D3_def2_TZVPPD_VACUUM = "B97-D3/def2-TZVPPD/VACUUM" - B97_D3_def2_TZVPP_PCM = "B97-D3/def2-TZVPP/PCM" - B97_D3_def2_TZVPP_SMD = "B97-D3/def2-TZVPP/SMD" - B97_D3_def2_TZVPP_VACUUM = "B97-D3/def2-TZVPP/VACUUM" - B97_D3_def2_TZVP_PCM = "B97-D3/def2-TZVP/PCM" - B97_D3_def2_TZVP_SMD = "B97-D3/def2-TZVP/SMD" - B97_D3_def2_TZVP_VACUUM = "B97-D3/def2-TZVP/VACUUM" - B97_D_6_31g_d_PCM = "B97-D/6-31g*/PCM" - B97_D_6_31g_d_SMD = "B97-D/6-31g*/SMD" - B97_D_6_31g_d_VACUUM = "B97-D/6-31g*/VACUUM" - B97_D_def2_QZVPD_PCM = "B97-D/def2-QZVPD/PCM" - B97_D_def2_QZVPD_SMD = "B97-D/def2-QZVPD/SMD" - B97_D_def2_QZVPD_VACUUM = "B97-D/def2-QZVPD/VACUUM" - B97_D_def2_QZVPPD_PCM = "B97-D/def2-QZVPPD/PCM" - B97_D_def2_QZVPPD_SMD = "B97-D/def2-QZVPPD/SMD" - B97_D_def2_QZVPPD_VACUUM = "B97-D/def2-QZVPPD/VACUUM" - B97_D_def2_SVPD_PCM = "B97-D/def2-SVPD/PCM" - B97_D_def2_SVPD_SMD = "B97-D/def2-SVPD/SMD" - B97_D_def2_SVPD_VACUUM = "B97-D/def2-SVPD/VACUUM" - B97_D_def2_TZVPD_PCM = "B97-D/def2-TZVPD/PCM" - B97_D_def2_TZVPD_SMD = "B97-D/def2-TZVPD/SMD" - B97_D_def2_TZVPD_VACUUM = "B97-D/def2-TZVPD/VACUUM" - B97_D_def2_TZVPPD_PCM = "B97-D/def2-TZVPPD/PCM" - B97_D_def2_TZVPPD_SMD = "B97-D/def2-TZVPPD/SMD" - B97_D_def2_TZVPPD_VACUUM = "B97-D/def2-TZVPPD/VACUUM" - B97_D_def2_TZVPP_PCM = "B97-D/def2-TZVPP/PCM" - B97_D_def2_TZVPP_SMD = "B97-D/def2-TZVPP/SMD" - B97_D_def2_TZVPP_VACUUM = "B97-D/def2-TZVPP/VACUUM" - B97_D_def2_TZVP_PCM = "B97-D/def2-TZVP/PCM" - B97_D_def2_TZVP_SMD = "B97-D/def2-TZVP/SMD" - B97_D_def2_TZVP_VACUUM = "B97-D/def2-TZVP/VACUUM" - MN12_L_6_31g_d_PCM = "MN12-L/6-31g*/PCM" - MN12_L_6_31g_d_SMD = "MN12-L/6-31g*/SMD" - MN12_L_6_31g_d_VACUUM = "MN12-L/6-31g*/VACUUM" - MN12_L_def2_QZVPD_PCM = "MN12-L/def2-QZVPD/PCM" - MN12_L_def2_QZVPD_SMD = "MN12-L/def2-QZVPD/SMD" - MN12_L_def2_QZVPD_VACUUM = "MN12-L/def2-QZVPD/VACUUM" - MN12_L_def2_QZVPPD_PCM = "MN12-L/def2-QZVPPD/PCM" - MN12_L_def2_QZVPPD_SMD = "MN12-L/def2-QZVPPD/SMD" - MN12_L_def2_QZVPPD_VACUUM = "MN12-L/def2-QZVPPD/VACUUM" - MN12_L_def2_SVPD_PCM = "MN12-L/def2-SVPD/PCM" - MN12_L_def2_SVPD_SMD = "MN12-L/def2-SVPD/SMD" - MN12_L_def2_SVPD_VACUUM = "MN12-L/def2-SVPD/VACUUM" - MN12_L_def2_TZVPD_PCM = "MN12-L/def2-TZVPD/PCM" - MN12_L_def2_TZVPD_SMD = "MN12-L/def2-TZVPD/SMD" - MN12_L_def2_TZVPD_VACUUM = "MN12-L/def2-TZVPD/VACUUM" - MN12_L_def2_TZVPPD_PCM = "MN12-L/def2-TZVPPD/PCM" - MN12_L_def2_TZVPPD_SMD = "MN12-L/def2-TZVPPD/SMD" - MN12_L_def2_TZVPPD_VACUUM = "MN12-L/def2-TZVPPD/VACUUM" - MN12_L_def2_TZVPP_PCM = "MN12-L/def2-TZVPP/PCM" - MN12_L_def2_TZVPP_SMD = "MN12-L/def2-TZVPP/SMD" - MN12_L_def2_TZVPP_VACUUM = "MN12-L/def2-TZVPP/VACUUM" - MN12_L_def2_TZVP_PCM = "MN12-L/def2-TZVP/PCM" - MN12_L_def2_TZVP_SMD = "MN12-L/def2-TZVP/SMD" - MN12_L_def2_TZVP_VACUUM = "MN12-L/def2-TZVP/VACUUM" - PBE_6_31g_d_PCM = "PBE/6-31g*/PCM" - PBE_6_31g_d_SMD = "PBE/6-31g*/SMD" - PBE_6_31g_d_VACUUM = "PBE/6-31g*/VACUUM" - PBE_def2_QZVPD_PCM = "PBE/def2-QZVPD/PCM" - PBE_def2_QZVPD_SMD = "PBE/def2-QZVPD/SMD" - PBE_def2_QZVPD_VACUUM = "PBE/def2-QZVPD/VACUUM" - PBE_def2_QZVPPD_PCM = "PBE/def2-QZVPPD/PCM" - PBE_def2_QZVPPD_SMD = "PBE/def2-QZVPPD/SMD" - PBE_def2_QZVPPD_VACUUM = "PBE/def2-QZVPPD/VACUUM" - PBE_def2_SVPD_PCM = "PBE/def2-SVPD/PCM" - PBE_def2_SVPD_SMD = "PBE/def2-SVPD/SMD" - PBE_def2_SVPD_VACUUM = "PBE/def2-SVPD/VACUUM" - PBE_def2_TZVPD_PCM = "PBE/def2-TZVPD/PCM" - PBE_def2_TZVPD_SMD = "PBE/def2-TZVPD/SMD" - PBE_def2_TZVPD_VACUUM = "PBE/def2-TZVPD/VACUUM" - PBE_def2_TZVPPD_PCM = "PBE/def2-TZVPPD/PCM" - PBE_def2_TZVPPD_SMD = "PBE/def2-TZVPPD/SMD" - PBE_def2_TZVPPD_VACUUM = "PBE/def2-TZVPPD/VACUUM" - PBE_def2_TZVPP_PCM = "PBE/def2-TZVPP/PCM" - PBE_def2_TZVPP_SMD = "PBE/def2-TZVPP/SMD" - PBE_def2_TZVPP_VACUUM = "PBE/def2-TZVPP/VACUUM" - PBE_def2_TZVP_PCM = "PBE/def2-TZVP/PCM" - PBE_def2_TZVP_SMD = "PBE/def2-TZVP/SMD" - PBE_def2_TZVP_VACUUM = "PBE/def2-TZVP/VACUUM" - wB97M_V_6_31g_d_PCM = "wB97M-V/6-31g*/PCM" - wB97M_V_6_31g_d_SMD = "wB97M-V/6-31g*/SMD" - wB97M_V_6_31g_d_VACUUM = "wB97M-V/6-31g*/VACUUM" - wB97M_V_def2_QZVPD_PCM = "wB97M-V/def2-QZVPD/PCM" - wB97M_V_def2_QZVPD_SMD = "wB97M-V/def2-QZVPD/SMD" - wB97M_V_def2_QZVPD_VACUUM = "wB97M-V/def2-QZVPD/VACUUM" - wB97M_V_def2_QZVPPD_PCM = "wB97M-V/def2-QZVPPD/PCM" - wB97M_V_def2_QZVPPD_SMD = "wB97M-V/def2-QZVPPD/SMD" - wB97M_V_def2_QZVPPD_VACUUM = "wB97M-V/def2-QZVPPD/VACUUM" - wB97M_V_def2_SVPD_PCM = "wB97M-V/def2-SVPD/PCM" - wB97M_V_def2_SVPD_SMD = "wB97M-V/def2-SVPD/SMD" - wB97M_V_def2_SVPD_VACUUM = "wB97M-V/def2-SVPD/VACUUM" - wB97M_V_def2_TZVPD_PCM = "wB97M-V/def2-TZVPD/PCM" - wB97M_V_def2_TZVPD_SMD = "wB97M-V/def2-TZVPD/SMD" - wB97M_V_def2_TZVPD_VACUUM = "wB97M-V/def2-TZVPD/VACUUM" - wB97M_V_def2_TZVPPD_PCM = "wB97M-V/def2-TZVPPD/PCM" - wB97M_V_def2_TZVPPD_SMD = "wB97M-V/def2-TZVPPD/SMD" - wB97M_V_def2_TZVPPD_VACUUM = "wB97M-V/def2-TZVPPD/VACUUM" - wB97M_V_def2_TZVPP_PCM = "wB97M-V/def2-TZVPP/PCM" - wB97M_V_def2_TZVPP_SMD = "wB97M-V/def2-TZVPP/SMD" - wB97M_V_def2_TZVPP_VACUUM = "wB97M-V/def2-TZVPP/VACUUM" - wB97M_V_def2_TZVP_PCM = "wB97M-V/def2-TZVP/PCM" - wB97M_V_def2_TZVP_SMD = "wB97M-V/def2-TZVP/SMD" - wB97M_V_def2_TZVP_VACUUM = "wB97M-V/def2-TZVP/VACUUM" - wB97X_D3_6_31g_d_PCM = "wB97X-D3/6-31g*/PCM" - wB97X_D3_6_31g_d_SMD = "wB97X-D3/6-31g*/SMD" - wB97X_D3_6_31g_d_VACUUM = "wB97X-D3/6-31g*/VACUUM" - wB97X_D3_def2_QZVPD_PCM = "wB97X-D3/def2-QZVPD/PCM" - wB97X_D3_def2_QZVPD_SMD = "wB97X-D3/def2-QZVPD/SMD" - wB97X_D3_def2_QZVPD_VACUUM = "wB97X-D3/def2-QZVPD/VACUUM" - wB97X_D3_def2_QZVPPD_PCM = "wB97X-D3/def2-QZVPPD/PCM" - wB97X_D3_def2_QZVPPD_SMD = "wB97X-D3/def2-QZVPPD/SMD" - wB97X_D3_def2_QZVPPD_VACUUM = "wB97X-D3/def2-QZVPPD/VACUUM" - wB97X_D3_def2_SVPD_PCM = "wB97X-D3/def2-SVPD/PCM" - wB97X_D3_def2_SVPD_SMD = "wB97X-D3/def2-SVPD/SMD" - wB97X_D3_def2_SVPD_VACUUM = "wB97X-D3/def2-SVPD/VACUUM" - wB97X_D3_def2_TZVPD_PCM = "wB97X-D3/def2-TZVPD/PCM" - wB97X_D3_def2_TZVPD_SMD = "wB97X-D3/def2-TZVPD/SMD" - wB97X_D3_def2_TZVPD_VACUUM = "wB97X-D3/def2-TZVPD/VACUUM" - wB97X_D3_def2_TZVPPD_PCM = "wB97X-D3/def2-TZVPPD/PCM" - wB97X_D3_def2_TZVPPD_SMD = "wB97X-D3/def2-TZVPPD/SMD" - wB97X_D3_def2_TZVPPD_VACUUM = "wB97X-D3/def2-TZVPPD/VACUUM" - wB97X_D3_def2_TZVPP_PCM = "wB97X-D3/def2-TZVPP/PCM" - wB97X_D3_def2_TZVPP_SMD = "wB97X-D3/def2-TZVPP/SMD" - wB97X_D3_def2_TZVPP_VACUUM = "wB97X-D3/def2-TZVPP/VACUUM" - wB97X_D3_def2_TZVP_PCM = "wB97X-D3/def2-TZVP/PCM" - wB97X_D3_def2_TZVP_SMD = "wB97X-D3/def2-TZVP/SMD" - wB97X_D3_def2_TZVP_VACUUM = "wB97X-D3/def2-TZVP/VACUUM" - wB97X_D_6_31g_d_PCM = "wB97X-D/6-31g*/PCM" - wB97X_D_6_31g_d_SMD = "wB97X-D/6-31g*/SMD" - wB97X_D_6_31g_d_VACUUM = "wB97X-D/6-31g*/VACUUM" - wB97X_D_def2_QZVPD_PCM = "wB97X-D/def2-QZVPD/PCM" - wB97X_D_def2_QZVPD_SMD = "wB97X-D/def2-QZVPD/SMD" - wB97X_D_def2_QZVPD_VACUUM = "wB97X-D/def2-QZVPD/VACUUM" - wB97X_D_def2_QZVPPD_PCM = "wB97X-D/def2-QZVPPD/PCM" - wB97X_D_def2_QZVPPD_SMD = "wB97X-D/def2-QZVPPD/SMD" - wB97X_D_def2_QZVPPD_VACUUM = "wB97X-D/def2-QZVPPD/VACUUM" - wB97X_D_def2_SVPD_PCM = "wB97X-D/def2-SVPD/PCM" - wB97X_D_def2_SVPD_SMD = "wB97X-D/def2-SVPD/SMD" - wB97X_D_def2_SVPD_VACUUM = "wB97X-D/def2-SVPD/VACUUM" - wB97X_D_def2_TZVPD_PCM = "wB97X-D/def2-TZVPD/PCM" - wB97X_D_def2_TZVPD_SMD = "wB97X-D/def2-TZVPD/SMD" - wB97X_D_def2_TZVPD_VACUUM = "wB97X-D/def2-TZVPD/VACUUM" - wB97X_D_def2_TZVPPD_PCM = "wB97X-D/def2-TZVPPD/PCM" - wB97X_D_def2_TZVPPD_SMD = "wB97X-D/def2-TZVPPD/SMD" - wB97X_D_def2_TZVPPD_VACUUM = "wB97X-D/def2-TZVPPD/VACUUM" - wB97X_D_def2_TZVPP_PCM = "wB97X-D/def2-TZVPP/PCM" - wB97X_D_def2_TZVPP_SMD = "wB97X-D/def2-TZVPP/SMD" - wB97X_D_def2_TZVPP_VACUUM = "wB97X-D/def2-TZVPP/VACUUM" - wB97X_D_def2_TZVP_PCM = "wB97X-D/def2-TZVP/PCM" - wB97X_D_def2_TZVP_SMD = "wB97X-D/def2-TZVP/SMD" - wB97X_D_def2_TZVP_VACUUM = "wB97X-D/def2-TZVP/VACUUM" - wB97X_V_6_31g_d_PCM = "wB97X-V/6-31g*/PCM" - wB97X_V_6_31g_d_SMD = "wB97X-V/6-31g*/SMD" - wB97X_V_6_31g_d_VACUUM = "wB97X-V/6-31g*/VACUUM" - wB97X_V_def2_QZVPD_PCM = "wB97X-V/def2-QZVPD/PCM" - wB97X_V_def2_QZVPD_SMD = "wB97X-V/def2-QZVPD/SMD" - wB97X_V_def2_QZVPD_VACUUM = "wB97X-V/def2-QZVPD/VACUUM" - wB97X_V_def2_QZVPPD_PCM = "wB97X-V/def2-QZVPPD/PCM" - wB97X_V_def2_QZVPPD_SMD = "wB97X-V/def2-QZVPPD/SMD" - wB97X_V_def2_QZVPPD_VACUUM = "wB97X-V/def2-QZVPPD/VACUUM" - wB97X_V_def2_SVPD_PCM = "wB97X-V/def2-SVPD/PCM" - wB97X_V_def2_SVPD_SMD = "wB97X-V/def2-SVPD/SMD" - wB97X_V_def2_SVPD_VACUUM = "wB97X-V/def2-SVPD/VACUUM" - wB97X_V_def2_TZVPD_PCM = "wB97X-V/def2-TZVPD/PCM" - wB97X_V_def2_TZVPD_SMD = "wB97X-V/def2-TZVPD/SMD" - wB97X_V_def2_TZVPD_VACUUM = "wB97X-V/def2-TZVPD/VACUUM" - wB97X_V_def2_TZVPPD_PCM = "wB97X-V/def2-TZVPPD/PCM" - wB97X_V_def2_TZVPPD_SMD = "wB97X-V/def2-TZVPPD/SMD" - wB97X_V_def2_TZVPPD_VACUUM = "wB97X-V/def2-TZVPPD/VACUUM" - wB97X_V_def2_TZVPP_PCM = "wB97X-V/def2-TZVPP/PCM" - wB97X_V_def2_TZVPP_SMD = "wB97X-V/def2-TZVPP/SMD" - wB97X_V_def2_TZVPP_VACUUM = "wB97X-V/def2-TZVPP/VACUUM" - wB97X_V_def2_TZVP_PCM = "wB97X-V/def2-TZVP/PCM" - wB97X_V_def2_TZVP_SMD = "wB97X-V/def2-TZVP/SMD" - wB97X_V_def2_TZVP_VACUUM = "wB97X-V/def2-TZVP/VACUUM" - - -class TaskType(ValueEnum): - """Calculation task types for Q-Chem.""" - - Force = "Force" - Frequency_Analysis = "Frequency Analysis" - Frequency_Flattening_Geometry_Optimization = ( - "Frequency Flattening Geometry Optimization" - ) - Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "Frequency Flattening Transition State Geometry Optimization" - ) - Geometry_Optimization = "Geometry Optimization" - Single_Point = "Single Point" - Transition_State_Geometry_Optimization = "Transition State Geometry Optimization" - Unknown = "Unknown" - - -class CalcType(ValueEnum): - """Calculation types (LOT + task type) for Q-Chem.""" - - B3LYP_6_31g_d_PCM_Force = "B3LYP/6-31g*/PCM Force" - B3LYP_6_31g_d_PCM_Frequency_Analysis = "B3LYP/6-31g*/PCM Frequency Analysis" - B3LYP_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - B3LYP_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "B3LYP/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - ) - B3LYP_6_31g_d_PCM_Geometry_Optimization = "B3LYP/6-31g*/PCM Geometry Optimization" - B3LYP_6_31g_d_PCM_Single_Point = "B3LYP/6-31g*/PCM Single Point" - B3LYP_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "B3LYP/6-31g*/PCM Transition State Geometry Optimization" - ) - B3LYP_6_31g_d_PCM_Unknown = "B3LYP/6-31g*/PCM Unknown" - B3LYP_6_31g_d_SMD_Force = "B3LYP/6-31g*/SMD Force" - B3LYP_6_31g_d_SMD_Frequency_Analysis = "B3LYP/6-31g*/SMD Frequency Analysis" - B3LYP_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - B3LYP_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "B3LYP/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - ) - B3LYP_6_31g_d_SMD_Geometry_Optimization = "B3LYP/6-31g*/SMD Geometry Optimization" - B3LYP_6_31g_d_SMD_Single_Point = "B3LYP/6-31g*/SMD Single Point" - B3LYP_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "B3LYP/6-31g*/SMD Transition State Geometry Optimization" - ) - B3LYP_6_31g_d_SMD_Unknown = "B3LYP/6-31g*/SMD Unknown" - B3LYP_6_31g_d_VACUUM_Force = "B3LYP/6-31g*/VACUUM Force" - B3LYP_6_31g_d_VACUUM_Frequency_Analysis = "B3LYP/6-31g*/VACUUM Frequency Analysis" - B3LYP_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - B3LYP_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_6_31g_d_VACUUM_Geometry_Optimization = ( - "B3LYP/6-31g*/VACUUM Geometry Optimization" - ) - B3LYP_6_31g_d_VACUUM_Single_Point = "B3LYP/6-31g*/VACUUM Single Point" - B3LYP_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "B3LYP/6-31g*/VACUUM Transition State Geometry Optimization" - ) - B3LYP_6_31g_d_VACUUM_Unknown = "B3LYP/6-31g*/VACUUM Unknown" - B3LYP_def2_QZVPD_PCM_Force = "B3LYP/def2-QZVPD/PCM Force" - B3LYP_def2_QZVPD_PCM_Frequency_Analysis = "B3LYP/def2-QZVPD/PCM Frequency Analysis" - B3LYP_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPD_PCM_Geometry_Optimization = ( - "B3LYP/def2-QZVPD/PCM Geometry Optimization" - ) - B3LYP_def2_QZVPD_PCM_Single_Point = "B3LYP/def2-QZVPD/PCM Single Point" - B3LYP_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - B3LYP_def2_QZVPD_PCM_Unknown = "B3LYP/def2-QZVPD/PCM Unknown" - B3LYP_def2_QZVPD_SMD_Force = "B3LYP/def2-QZVPD/SMD Force" - B3LYP_def2_QZVPD_SMD_Frequency_Analysis = "B3LYP/def2-QZVPD/SMD Frequency Analysis" - B3LYP_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPD_SMD_Geometry_Optimization = ( - "B3LYP/def2-QZVPD/SMD Geometry Optimization" - ) - B3LYP_def2_QZVPD_SMD_Single_Point = "B3LYP/def2-QZVPD/SMD Single Point" - B3LYP_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - B3LYP_def2_QZVPD_SMD_Unknown = "B3LYP/def2-QZVPD/SMD Unknown" - B3LYP_def2_QZVPD_VACUUM_Force = "B3LYP/def2-QZVPD/VACUUM Force" - B3LYP_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "B3LYP/def2-QZVPD/VACUUM Frequency Analysis" - ) - B3LYP_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "B3LYP/def2-QZVPD/VACUUM Geometry Optimization" - ) - B3LYP_def2_QZVPD_VACUUM_Single_Point = "B3LYP/def2-QZVPD/VACUUM Single Point" - B3LYP_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - B3LYP_def2_QZVPD_VACUUM_Unknown = "B3LYP/def2-QZVPD/VACUUM Unknown" - B3LYP_def2_QZVPPD_PCM_Force = "B3LYP/def2-QZVPPD/PCM Force" - B3LYP_def2_QZVPPD_PCM_Frequency_Analysis = ( - "B3LYP/def2-QZVPPD/PCM Frequency Analysis" - ) - B3LYP_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPPD_PCM_Geometry_Optimization = ( - "B3LYP/def2-QZVPPD/PCM Geometry Optimization" - ) - B3LYP_def2_QZVPPD_PCM_Single_Point = "B3LYP/def2-QZVPPD/PCM Single Point" - B3LYP_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - B3LYP_def2_QZVPPD_PCM_Unknown = "B3LYP/def2-QZVPPD/PCM Unknown" - B3LYP_def2_QZVPPD_SMD_Force = "B3LYP/def2-QZVPPD/SMD Force" - B3LYP_def2_QZVPPD_SMD_Frequency_Analysis = ( - "B3LYP/def2-QZVPPD/SMD Frequency Analysis" - ) - B3LYP_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPPD_SMD_Geometry_Optimization = ( - "B3LYP/def2-QZVPPD/SMD Geometry Optimization" - ) - B3LYP_def2_QZVPPD_SMD_Single_Point = "B3LYP/def2-QZVPPD/SMD Single Point" - B3LYP_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - B3LYP_def2_QZVPPD_SMD_Unknown = "B3LYP/def2-QZVPPD/SMD Unknown" - B3LYP_def2_QZVPPD_VACUUM_Force = "B3LYP/def2-QZVPPD/VACUUM Force" - B3LYP_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "B3LYP/def2-QZVPPD/VACUUM Frequency Analysis" - ) - B3LYP_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "B3LYP/def2-QZVPPD/VACUUM Geometry Optimization" - ) - B3LYP_def2_QZVPPD_VACUUM_Single_Point = "B3LYP/def2-QZVPPD/VACUUM Single Point" - B3LYP_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - B3LYP_def2_QZVPPD_VACUUM_Unknown = "B3LYP/def2-QZVPPD/VACUUM Unknown" - B3LYP_def2_SVPD_PCM_Force = "B3LYP/def2-SVPD/PCM Force" - B3LYP_def2_SVPD_PCM_Frequency_Analysis = "B3LYP/def2-SVPD/PCM Frequency Analysis" - B3LYP_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_SVPD_PCM_Geometry_Optimization = ( - "B3LYP/def2-SVPD/PCM Geometry Optimization" - ) - B3LYP_def2_SVPD_PCM_Single_Point = "B3LYP/def2-SVPD/PCM Single Point" - B3LYP_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-SVPD/PCM Transition State Geometry Optimization" - ) - B3LYP_def2_SVPD_PCM_Unknown = "B3LYP/def2-SVPD/PCM Unknown" - B3LYP_def2_SVPD_SMD_Force = "B3LYP/def2-SVPD/SMD Force" - B3LYP_def2_SVPD_SMD_Frequency_Analysis = "B3LYP/def2-SVPD/SMD Frequency Analysis" - B3LYP_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_SVPD_SMD_Geometry_Optimization = ( - "B3LYP/def2-SVPD/SMD Geometry Optimization" - ) - B3LYP_def2_SVPD_SMD_Single_Point = "B3LYP/def2-SVPD/SMD Single Point" - B3LYP_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-SVPD/SMD Transition State Geometry Optimization" - ) - B3LYP_def2_SVPD_SMD_Unknown = "B3LYP/def2-SVPD/SMD Unknown" - B3LYP_def2_SVPD_VACUUM_Force = "B3LYP/def2-SVPD/VACUUM Force" - B3LYP_def2_SVPD_VACUUM_Frequency_Analysis = ( - "B3LYP/def2-SVPD/VACUUM Frequency Analysis" - ) - B3LYP_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_SVPD_VACUUM_Geometry_Optimization = ( - "B3LYP/def2-SVPD/VACUUM Geometry Optimization" - ) - B3LYP_def2_SVPD_VACUUM_Single_Point = "B3LYP/def2-SVPD/VACUUM Single Point" - B3LYP_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - B3LYP_def2_SVPD_VACUUM_Unknown = "B3LYP/def2-SVPD/VACUUM Unknown" - B3LYP_def2_TZVPD_PCM_Force = "B3LYP/def2-TZVPD/PCM Force" - B3LYP_def2_TZVPD_PCM_Frequency_Analysis = "B3LYP/def2-TZVPD/PCM Frequency Analysis" - B3LYP_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPD_PCM_Geometry_Optimization = ( - "B3LYP/def2-TZVPD/PCM Geometry Optimization" - ) - B3LYP_def2_TZVPD_PCM_Single_Point = "B3LYP/def2-TZVPD/PCM Single Point" - B3LYP_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - B3LYP_def2_TZVPD_PCM_Unknown = "B3LYP/def2-TZVPD/PCM Unknown" - B3LYP_def2_TZVPD_SMD_Force = "B3LYP/def2-TZVPD/SMD Force" - B3LYP_def2_TZVPD_SMD_Frequency_Analysis = "B3LYP/def2-TZVPD/SMD Frequency Analysis" - B3LYP_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPD_SMD_Geometry_Optimization = ( - "B3LYP/def2-TZVPD/SMD Geometry Optimization" - ) - B3LYP_def2_TZVPD_SMD_Single_Point = "B3LYP/def2-TZVPD/SMD Single Point" - B3LYP_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - B3LYP_def2_TZVPD_SMD_Unknown = "B3LYP/def2-TZVPD/SMD Unknown" - B3LYP_def2_TZVPD_VACUUM_Force = "B3LYP/def2-TZVPD/VACUUM Force" - B3LYP_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "B3LYP/def2-TZVPD/VACUUM Frequency Analysis" - ) - B3LYP_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "B3LYP/def2-TZVPD/VACUUM Geometry Optimization" - ) - B3LYP_def2_TZVPD_VACUUM_Single_Point = "B3LYP/def2-TZVPD/VACUUM Single Point" - B3LYP_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - B3LYP_def2_TZVPD_VACUUM_Unknown = "B3LYP/def2-TZVPD/VACUUM Unknown" - B3LYP_def2_TZVPPD_PCM_Force = "B3LYP/def2-TZVPPD/PCM Force" - B3LYP_def2_TZVPPD_PCM_Frequency_Analysis = ( - "B3LYP/def2-TZVPPD/PCM Frequency Analysis" - ) - B3LYP_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPPD_PCM_Geometry_Optimization = ( - "B3LYP/def2-TZVPPD/PCM Geometry Optimization" - ) - B3LYP_def2_TZVPPD_PCM_Single_Point = "B3LYP/def2-TZVPPD/PCM Single Point" - B3LYP_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - B3LYP_def2_TZVPPD_PCM_Unknown = "B3LYP/def2-TZVPPD/PCM Unknown" - B3LYP_def2_TZVPPD_SMD_Force = "B3LYP/def2-TZVPPD/SMD Force" - B3LYP_def2_TZVPPD_SMD_Frequency_Analysis = ( - "B3LYP/def2-TZVPPD/SMD Frequency Analysis" - ) - B3LYP_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPPD_SMD_Geometry_Optimization = ( - "B3LYP/def2-TZVPPD/SMD Geometry Optimization" - ) - B3LYP_def2_TZVPPD_SMD_Single_Point = "B3LYP/def2-TZVPPD/SMD Single Point" - B3LYP_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - B3LYP_def2_TZVPPD_SMD_Unknown = "B3LYP/def2-TZVPPD/SMD Unknown" - B3LYP_def2_TZVPPD_VACUUM_Force = "B3LYP/def2-TZVPPD/VACUUM Force" - B3LYP_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "B3LYP/def2-TZVPPD/VACUUM Frequency Analysis" - ) - B3LYP_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "B3LYP/def2-TZVPPD/VACUUM Geometry Optimization" - ) - B3LYP_def2_TZVPPD_VACUUM_Single_Point = "B3LYP/def2-TZVPPD/VACUUM Single Point" - B3LYP_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - B3LYP_def2_TZVPPD_VACUUM_Unknown = "B3LYP/def2-TZVPPD/VACUUM Unknown" - B3LYP_def2_TZVPP_PCM_Force = "B3LYP/def2-TZVPP/PCM Force" - B3LYP_def2_TZVPP_PCM_Frequency_Analysis = "B3LYP/def2-TZVPP/PCM Frequency Analysis" - B3LYP_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPP_PCM_Geometry_Optimization = ( - "B3LYP/def2-TZVPP/PCM Geometry Optimization" - ) - B3LYP_def2_TZVPP_PCM_Single_Point = "B3LYP/def2-TZVPP/PCM Single Point" - B3LYP_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - B3LYP_def2_TZVPP_PCM_Unknown = "B3LYP/def2-TZVPP/PCM Unknown" - B3LYP_def2_TZVPP_SMD_Force = "B3LYP/def2-TZVPP/SMD Force" - B3LYP_def2_TZVPP_SMD_Frequency_Analysis = "B3LYP/def2-TZVPP/SMD Frequency Analysis" - B3LYP_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPP_SMD_Geometry_Optimization = ( - "B3LYP/def2-TZVPP/SMD Geometry Optimization" - ) - B3LYP_def2_TZVPP_SMD_Single_Point = "B3LYP/def2-TZVPP/SMD Single Point" - B3LYP_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - B3LYP_def2_TZVPP_SMD_Unknown = "B3LYP/def2-TZVPP/SMD Unknown" - B3LYP_def2_TZVPP_VACUUM_Force = "B3LYP/def2-TZVPP/VACUUM Force" - B3LYP_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "B3LYP/def2-TZVPP/VACUUM Frequency Analysis" - ) - B3LYP_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "B3LYP/def2-TZVPP/VACUUM Geometry Optimization" - ) - B3LYP_def2_TZVPP_VACUUM_Single_Point = "B3LYP/def2-TZVPP/VACUUM Single Point" - B3LYP_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - B3LYP_def2_TZVPP_VACUUM_Unknown = "B3LYP/def2-TZVPP/VACUUM Unknown" - B3LYP_def2_TZVP_PCM_Force = "B3LYP/def2-TZVP/PCM Force" - B3LYP_def2_TZVP_PCM_Frequency_Analysis = "B3LYP/def2-TZVP/PCM Frequency Analysis" - B3LYP_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVP_PCM_Geometry_Optimization = ( - "B3LYP/def2-TZVP/PCM Geometry Optimization" - ) - B3LYP_def2_TZVP_PCM_Single_Point = "B3LYP/def2-TZVP/PCM Single Point" - B3LYP_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVP/PCM Transition State Geometry Optimization" - ) - B3LYP_def2_TZVP_PCM_Unknown = "B3LYP/def2-TZVP/PCM Unknown" - B3LYP_def2_TZVP_SMD_Force = "B3LYP/def2-TZVP/SMD Force" - B3LYP_def2_TZVP_SMD_Frequency_Analysis = "B3LYP/def2-TZVP/SMD Frequency Analysis" - B3LYP_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVP_SMD_Geometry_Optimization = ( - "B3LYP/def2-TZVP/SMD Geometry Optimization" - ) - B3LYP_def2_TZVP_SMD_Single_Point = "B3LYP/def2-TZVP/SMD Single Point" - B3LYP_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVP/SMD Transition State Geometry Optimization" - ) - B3LYP_def2_TZVP_SMD_Unknown = "B3LYP/def2-TZVP/SMD Unknown" - B3LYP_def2_TZVP_VACUUM_Force = "B3LYP/def2-TZVP/VACUUM Force" - B3LYP_def2_TZVP_VACUUM_Frequency_Analysis = ( - "B3LYP/def2-TZVP/VACUUM Frequency Analysis" - ) - B3LYP_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B3LYP/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - B3LYP_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVP_VACUUM_Geometry_Optimization = ( - "B3LYP/def2-TZVP/VACUUM Geometry Optimization" - ) - B3LYP_def2_TZVP_VACUUM_Single_Point = "B3LYP/def2-TZVP/VACUUM Single Point" - B3LYP_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "B3LYP/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - B3LYP_def2_TZVP_VACUUM_Unknown = "B3LYP/def2-TZVP/VACUUM Unknown" - B97M_V_6_31g_d_PCM_Force = "B97M-V/6-31g*/PCM Force" - B97M_V_6_31g_d_PCM_Frequency_Analysis = "B97M-V/6-31g*/PCM Frequency Analysis" - B97M_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - B97M_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "B97M-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - ) - B97M_V_6_31g_d_PCM_Geometry_Optimization = "B97M-V/6-31g*/PCM Geometry Optimization" - B97M_V_6_31g_d_PCM_Single_Point = "B97M-V/6-31g*/PCM Single Point" - B97M_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "B97M-V/6-31g*/PCM Transition State Geometry Optimization" - ) - B97M_V_6_31g_d_PCM_Unknown = "B97M-V/6-31g*/PCM Unknown" - B97M_V_6_31g_d_SMD_Force = "B97M-V/6-31g*/SMD Force" - B97M_V_6_31g_d_SMD_Frequency_Analysis = "B97M-V/6-31g*/SMD Frequency Analysis" - B97M_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - B97M_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "B97M-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - ) - B97M_V_6_31g_d_SMD_Geometry_Optimization = "B97M-V/6-31g*/SMD Geometry Optimization" - B97M_V_6_31g_d_SMD_Single_Point = "B97M-V/6-31g*/SMD Single Point" - B97M_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "B97M-V/6-31g*/SMD Transition State Geometry Optimization" - ) - B97M_V_6_31g_d_SMD_Unknown = "B97M-V/6-31g*/SMD Unknown" - B97M_V_6_31g_d_VACUUM_Force = "B97M-V/6-31g*/VACUUM Force" - B97M_V_6_31g_d_VACUUM_Frequency_Analysis = "B97M-V/6-31g*/VACUUM Frequency Analysis" - B97M_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_V_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_6_31g_d_VACUUM_Geometry_Optimization = ( - "B97M-V/6-31g*/VACUUM Geometry Optimization" - ) - B97M_V_6_31g_d_VACUUM_Single_Point = "B97M-V/6-31g*/VACUUM Single Point" - B97M_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-V/6-31g*/VACUUM Transition State Geometry Optimization" - ) - B97M_V_6_31g_d_VACUUM_Unknown = "B97M-V/6-31g*/VACUUM Unknown" - B97M_V_def2_QZVPD_PCM_Force = "B97M-V/def2-QZVPD/PCM Force" - B97M_V_def2_QZVPD_PCM_Frequency_Analysis = ( - "B97M-V/def2-QZVPD/PCM Frequency Analysis" - ) - B97M_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPD_PCM_Geometry_Optimization = ( - "B97M-V/def2-QZVPD/PCM Geometry Optimization" - ) - B97M_V_def2_QZVPD_PCM_Single_Point = "B97M-V/def2-QZVPD/PCM Single Point" - B97M_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - B97M_V_def2_QZVPD_PCM_Unknown = "B97M-V/def2-QZVPD/PCM Unknown" - B97M_V_def2_QZVPD_SMD_Force = "B97M-V/def2-QZVPD/SMD Force" - B97M_V_def2_QZVPD_SMD_Frequency_Analysis = ( - "B97M-V/def2-QZVPD/SMD Frequency Analysis" - ) - B97M_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPD_SMD_Geometry_Optimization = ( - "B97M-V/def2-QZVPD/SMD Geometry Optimization" - ) - B97M_V_def2_QZVPD_SMD_Single_Point = "B97M-V/def2-QZVPD/SMD Single Point" - B97M_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - B97M_V_def2_QZVPD_SMD_Unknown = "B97M-V/def2-QZVPD/SMD Unknown" - B97M_V_def2_QZVPD_VACUUM_Force = "B97M-V/def2-QZVPD/VACUUM Force" - B97M_V_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "B97M-V/def2-QZVPD/VACUUM Frequency Analysis" - ) - B97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "B97M-V/def2-QZVPD/VACUUM Geometry Optimization" - ) - B97M_V_def2_QZVPD_VACUUM_Single_Point = "B97M-V/def2-QZVPD/VACUUM Single Point" - B97M_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - B97M_V_def2_QZVPD_VACUUM_Unknown = "B97M-V/def2-QZVPD/VACUUM Unknown" - B97M_V_def2_QZVPPD_PCM_Force = "B97M-V/def2-QZVPPD/PCM Force" - B97M_V_def2_QZVPPD_PCM_Frequency_Analysis = ( - "B97M-V/def2-QZVPPD/PCM Frequency Analysis" - ) - B97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPPD_PCM_Geometry_Optimization = ( - "B97M-V/def2-QZVPPD/PCM Geometry Optimization" - ) - B97M_V_def2_QZVPPD_PCM_Single_Point = "B97M-V/def2-QZVPPD/PCM Single Point" - B97M_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - B97M_V_def2_QZVPPD_PCM_Unknown = "B97M-V/def2-QZVPPD/PCM Unknown" - B97M_V_def2_QZVPPD_SMD_Force = "B97M-V/def2-QZVPPD/SMD Force" - B97M_V_def2_QZVPPD_SMD_Frequency_Analysis = ( - "B97M-V/def2-QZVPPD/SMD Frequency Analysis" - ) - B97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPPD_SMD_Geometry_Optimization = ( - "B97M-V/def2-QZVPPD/SMD Geometry Optimization" - ) - B97M_V_def2_QZVPPD_SMD_Single_Point = "B97M-V/def2-QZVPPD/SMD Single Point" - B97M_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - B97M_V_def2_QZVPPD_SMD_Unknown = "B97M-V/def2-QZVPPD/SMD Unknown" - B97M_V_def2_QZVPPD_VACUUM_Force = "B97M-V/def2-QZVPPD/VACUUM Force" - B97M_V_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "B97M-V/def2-QZVPPD/VACUUM Frequency Analysis" - ) - B97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "B97M-V/def2-QZVPPD/VACUUM Geometry Optimization" - ) - B97M_V_def2_QZVPPD_VACUUM_Single_Point = "B97M-V/def2-QZVPPD/VACUUM Single Point" - B97M_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - B97M_V_def2_QZVPPD_VACUUM_Unknown = "B97M-V/def2-QZVPPD/VACUUM Unknown" - B97M_V_def2_SVPD_PCM_Force = "B97M-V/def2-SVPD/PCM Force" - B97M_V_def2_SVPD_PCM_Frequency_Analysis = "B97M-V/def2-SVPD/PCM Frequency Analysis" - B97M_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_SVPD_PCM_Geometry_Optimization = ( - "B97M-V/def2-SVPD/PCM Geometry Optimization" - ) - B97M_V_def2_SVPD_PCM_Single_Point = "B97M-V/def2-SVPD/PCM Single Point" - B97M_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-SVPD/PCM Transition State Geometry Optimization" - ) - B97M_V_def2_SVPD_PCM_Unknown = "B97M-V/def2-SVPD/PCM Unknown" - B97M_V_def2_SVPD_SMD_Force = "B97M-V/def2-SVPD/SMD Force" - B97M_V_def2_SVPD_SMD_Frequency_Analysis = "B97M-V/def2-SVPD/SMD Frequency Analysis" - B97M_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_SVPD_SMD_Geometry_Optimization = ( - "B97M-V/def2-SVPD/SMD Geometry Optimization" - ) - B97M_V_def2_SVPD_SMD_Single_Point = "B97M-V/def2-SVPD/SMD Single Point" - B97M_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-SVPD/SMD Transition State Geometry Optimization" - ) - B97M_V_def2_SVPD_SMD_Unknown = "B97M-V/def2-SVPD/SMD Unknown" - B97M_V_def2_SVPD_VACUUM_Force = "B97M-V/def2-SVPD/VACUUM Force" - B97M_V_def2_SVPD_VACUUM_Frequency_Analysis = ( - "B97M-V/def2-SVPD/VACUUM Frequency Analysis" - ) - B97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_SVPD_VACUUM_Geometry_Optimization = ( - "B97M-V/def2-SVPD/VACUUM Geometry Optimization" - ) - B97M_V_def2_SVPD_VACUUM_Single_Point = "B97M-V/def2-SVPD/VACUUM Single Point" - B97M_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - B97M_V_def2_SVPD_VACUUM_Unknown = "B97M-V/def2-SVPD/VACUUM Unknown" - B97M_V_def2_TZVPD_PCM_Force = "B97M-V/def2-TZVPD/PCM Force" - B97M_V_def2_TZVPD_PCM_Frequency_Analysis = ( - "B97M-V/def2-TZVPD/PCM Frequency Analysis" - ) - B97M_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPD_PCM_Geometry_Optimization = ( - "B97M-V/def2-TZVPD/PCM Geometry Optimization" - ) - B97M_V_def2_TZVPD_PCM_Single_Point = "B97M-V/def2-TZVPD/PCM Single Point" - B97M_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - B97M_V_def2_TZVPD_PCM_Unknown = "B97M-V/def2-TZVPD/PCM Unknown" - B97M_V_def2_TZVPD_SMD_Force = "B97M-V/def2-TZVPD/SMD Force" - B97M_V_def2_TZVPD_SMD_Frequency_Analysis = ( - "B97M-V/def2-TZVPD/SMD Frequency Analysis" - ) - B97M_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPD_SMD_Geometry_Optimization = ( - "B97M-V/def2-TZVPD/SMD Geometry Optimization" - ) - B97M_V_def2_TZVPD_SMD_Single_Point = "B97M-V/def2-TZVPD/SMD Single Point" - B97M_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - B97M_V_def2_TZVPD_SMD_Unknown = "B97M-V/def2-TZVPD/SMD Unknown" - B97M_V_def2_TZVPD_VACUUM_Force = "B97M-V/def2-TZVPD/VACUUM Force" - B97M_V_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "B97M-V/def2-TZVPD/VACUUM Frequency Analysis" - ) - B97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "B97M-V/def2-TZVPD/VACUUM Geometry Optimization" - ) - B97M_V_def2_TZVPD_VACUUM_Single_Point = "B97M-V/def2-TZVPD/VACUUM Single Point" - B97M_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - B97M_V_def2_TZVPD_VACUUM_Unknown = "B97M-V/def2-TZVPD/VACUUM Unknown" - B97M_V_def2_TZVPPD_PCM_Force = "B97M-V/def2-TZVPPD/PCM Force" - B97M_V_def2_TZVPPD_PCM_Frequency_Analysis = ( - "B97M-V/def2-TZVPPD/PCM Frequency Analysis" - ) - B97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPPD_PCM_Geometry_Optimization = ( - "B97M-V/def2-TZVPPD/PCM Geometry Optimization" - ) - B97M_V_def2_TZVPPD_PCM_Single_Point = "B97M-V/def2-TZVPPD/PCM Single Point" - B97M_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - B97M_V_def2_TZVPPD_PCM_Unknown = "B97M-V/def2-TZVPPD/PCM Unknown" - B97M_V_def2_TZVPPD_SMD_Force = "B97M-V/def2-TZVPPD/SMD Force" - B97M_V_def2_TZVPPD_SMD_Frequency_Analysis = ( - "B97M-V/def2-TZVPPD/SMD Frequency Analysis" - ) - B97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPPD_SMD_Geometry_Optimization = ( - "B97M-V/def2-TZVPPD/SMD Geometry Optimization" - ) - B97M_V_def2_TZVPPD_SMD_Single_Point = "B97M-V/def2-TZVPPD/SMD Single Point" - B97M_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - B97M_V_def2_TZVPPD_SMD_Unknown = "B97M-V/def2-TZVPPD/SMD Unknown" - B97M_V_def2_TZVPPD_VACUUM_Force = "B97M-V/def2-TZVPPD/VACUUM Force" - B97M_V_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "B97M-V/def2-TZVPPD/VACUUM Frequency Analysis" - ) - B97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "B97M-V/def2-TZVPPD/VACUUM Geometry Optimization" - ) - B97M_V_def2_TZVPPD_VACUUM_Single_Point = "B97M-V/def2-TZVPPD/VACUUM Single Point" - B97M_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - B97M_V_def2_TZVPPD_VACUUM_Unknown = "B97M-V/def2-TZVPPD/VACUUM Unknown" - B97M_V_def2_TZVPP_PCM_Force = "B97M-V/def2-TZVPP/PCM Force" - B97M_V_def2_TZVPP_PCM_Frequency_Analysis = ( - "B97M-V/def2-TZVPP/PCM Frequency Analysis" - ) - B97M_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPP_PCM_Geometry_Optimization = ( - "B97M-V/def2-TZVPP/PCM Geometry Optimization" - ) - B97M_V_def2_TZVPP_PCM_Single_Point = "B97M-V/def2-TZVPP/PCM Single Point" - B97M_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - B97M_V_def2_TZVPP_PCM_Unknown = "B97M-V/def2-TZVPP/PCM Unknown" - B97M_V_def2_TZVPP_SMD_Force = "B97M-V/def2-TZVPP/SMD Force" - B97M_V_def2_TZVPP_SMD_Frequency_Analysis = ( - "B97M-V/def2-TZVPP/SMD Frequency Analysis" - ) - B97M_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPP_SMD_Geometry_Optimization = ( - "B97M-V/def2-TZVPP/SMD Geometry Optimization" - ) - B97M_V_def2_TZVPP_SMD_Single_Point = "B97M-V/def2-TZVPP/SMD Single Point" - B97M_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - B97M_V_def2_TZVPP_SMD_Unknown = "B97M-V/def2-TZVPP/SMD Unknown" - B97M_V_def2_TZVPP_VACUUM_Force = "B97M-V/def2-TZVPP/VACUUM Force" - B97M_V_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "B97M-V/def2-TZVPP/VACUUM Frequency Analysis" - ) - B97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "B97M-V/def2-TZVPP/VACUUM Geometry Optimization" - ) - B97M_V_def2_TZVPP_VACUUM_Single_Point = "B97M-V/def2-TZVPP/VACUUM Single Point" - B97M_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - B97M_V_def2_TZVPP_VACUUM_Unknown = "B97M-V/def2-TZVPP/VACUUM Unknown" - B97M_V_def2_TZVP_PCM_Force = "B97M-V/def2-TZVP/PCM Force" - B97M_V_def2_TZVP_PCM_Frequency_Analysis = "B97M-V/def2-TZVP/PCM Frequency Analysis" - B97M_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVP_PCM_Geometry_Optimization = ( - "B97M-V/def2-TZVP/PCM Geometry Optimization" - ) - B97M_V_def2_TZVP_PCM_Single_Point = "B97M-V/def2-TZVP/PCM Single Point" - B97M_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVP/PCM Transition State Geometry Optimization" - ) - B97M_V_def2_TZVP_PCM_Unknown = "B97M-V/def2-TZVP/PCM Unknown" - B97M_V_def2_TZVP_SMD_Force = "B97M-V/def2-TZVP/SMD Force" - B97M_V_def2_TZVP_SMD_Frequency_Analysis = "B97M-V/def2-TZVP/SMD Frequency Analysis" - B97M_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVP_SMD_Geometry_Optimization = ( - "B97M-V/def2-TZVP/SMD Geometry Optimization" - ) - B97M_V_def2_TZVP_SMD_Single_Point = "B97M-V/def2-TZVP/SMD Single Point" - B97M_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVP/SMD Transition State Geometry Optimization" - ) - B97M_V_def2_TZVP_SMD_Unknown = "B97M-V/def2-TZVP/SMD Unknown" - B97M_V_def2_TZVP_VACUUM_Force = "B97M-V/def2-TZVP/VACUUM Force" - B97M_V_def2_TZVP_VACUUM_Frequency_Analysis = ( - "B97M-V/def2-TZVP/VACUUM Frequency Analysis" - ) - B97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVP_VACUUM_Geometry_Optimization = ( - "B97M-V/def2-TZVP/VACUUM Geometry Optimization" - ) - B97M_V_def2_TZVP_VACUUM_Single_Point = "B97M-V/def2-TZVP/VACUUM Single Point" - B97M_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-V/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - B97M_V_def2_TZVP_VACUUM_Unknown = "B97M-V/def2-TZVP/VACUUM Unknown" - B97M_rV_6_31g_d_PCM_Force = "B97M-rV/6-31g*/PCM Force" - B97M_rV_6_31g_d_PCM_Frequency_Analysis = "B97M-rV/6-31g*/PCM Frequency Analysis" - B97M_rV_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - B97M_rV_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "B97M-rV/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - ) - B97M_rV_6_31g_d_PCM_Geometry_Optimization = ( - "B97M-rV/6-31g*/PCM Geometry Optimization" - ) - B97M_rV_6_31g_d_PCM_Single_Point = "B97M-rV/6-31g*/PCM Single Point" - B97M_rV_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "B97M-rV/6-31g*/PCM Transition State Geometry Optimization" - ) - B97M_rV_6_31g_d_PCM_Unknown = "B97M-rV/6-31g*/PCM Unknown" - B97M_rV_6_31g_d_SMD_Force = "B97M-rV/6-31g*/SMD Force" - B97M_rV_6_31g_d_SMD_Frequency_Analysis = "B97M-rV/6-31g*/SMD Frequency Analysis" - B97M_rV_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - B97M_rV_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "B97M-rV/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - ) - B97M_rV_6_31g_d_SMD_Geometry_Optimization = ( - "B97M-rV/6-31g*/SMD Geometry Optimization" - ) - B97M_rV_6_31g_d_SMD_Single_Point = "B97M-rV/6-31g*/SMD Single Point" - B97M_rV_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "B97M-rV/6-31g*/SMD Transition State Geometry Optimization" - ) - B97M_rV_6_31g_d_SMD_Unknown = "B97M-rV/6-31g*/SMD Unknown" - B97M_rV_6_31g_d_VACUUM_Force = "B97M-rV/6-31g*/VACUUM Force" - B97M_rV_6_31g_d_VACUUM_Frequency_Analysis = ( - "B97M-rV/6-31g*/VACUUM Frequency Analysis" - ) - B97M_rV_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_rV_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_6_31g_d_VACUUM_Geometry_Optimization = ( - "B97M-rV/6-31g*/VACUUM Geometry Optimization" - ) - B97M_rV_6_31g_d_VACUUM_Single_Point = "B97M-rV/6-31g*/VACUUM Single Point" - B97M_rV_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-rV/6-31g*/VACUUM Transition State Geometry Optimization" - ) - B97M_rV_6_31g_d_VACUUM_Unknown = "B97M-rV/6-31g*/VACUUM Unknown" - B97M_rV_def2_QZVPD_PCM_Force = "B97M-rV/def2-QZVPD/PCM Force" - B97M_rV_def2_QZVPD_PCM_Frequency_Analysis = ( - "B97M-rV/def2-QZVPD/PCM Frequency Analysis" - ) - B97M_rV_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPD_PCM_Geometry_Optimization = ( - "B97M-rV/def2-QZVPD/PCM Geometry Optimization" - ) - B97M_rV_def2_QZVPD_PCM_Single_Point = "B97M-rV/def2-QZVPD/PCM Single Point" - B97M_rV_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - B97M_rV_def2_QZVPD_PCM_Unknown = "B97M-rV/def2-QZVPD/PCM Unknown" - B97M_rV_def2_QZVPD_SMD_Force = "B97M-rV/def2-QZVPD/SMD Force" - B97M_rV_def2_QZVPD_SMD_Frequency_Analysis = ( - "B97M-rV/def2-QZVPD/SMD Frequency Analysis" - ) - B97M_rV_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPD_SMD_Geometry_Optimization = ( - "B97M-rV/def2-QZVPD/SMD Geometry Optimization" - ) - B97M_rV_def2_QZVPD_SMD_Single_Point = "B97M-rV/def2-QZVPD/SMD Single Point" - B97M_rV_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - B97M_rV_def2_QZVPD_SMD_Unknown = "B97M-rV/def2-QZVPD/SMD Unknown" - B97M_rV_def2_QZVPD_VACUUM_Force = "B97M-rV/def2-QZVPD/VACUUM Force" - B97M_rV_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "B97M-rV/def2-QZVPD/VACUUM Frequency Analysis" - ) - B97M_rV_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "B97M-rV/def2-QZVPD/VACUUM Geometry Optimization" - ) - B97M_rV_def2_QZVPD_VACUUM_Single_Point = "B97M-rV/def2-QZVPD/VACUUM Single Point" - B97M_rV_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - B97M_rV_def2_QZVPD_VACUUM_Unknown = "B97M-rV/def2-QZVPD/VACUUM Unknown" - B97M_rV_def2_QZVPPD_PCM_Force = "B97M-rV/def2-QZVPPD/PCM Force" - B97M_rV_def2_QZVPPD_PCM_Frequency_Analysis = ( - "B97M-rV/def2-QZVPPD/PCM Frequency Analysis" - ) - B97M_rV_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPPD_PCM_Geometry_Optimization = ( - "B97M-rV/def2-QZVPPD/PCM Geometry Optimization" - ) - B97M_rV_def2_QZVPPD_PCM_Single_Point = "B97M-rV/def2-QZVPPD/PCM Single Point" - B97M_rV_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - B97M_rV_def2_QZVPPD_PCM_Unknown = "B97M-rV/def2-QZVPPD/PCM Unknown" - B97M_rV_def2_QZVPPD_SMD_Force = "B97M-rV/def2-QZVPPD/SMD Force" - B97M_rV_def2_QZVPPD_SMD_Frequency_Analysis = ( - "B97M-rV/def2-QZVPPD/SMD Frequency Analysis" - ) - B97M_rV_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPPD_SMD_Geometry_Optimization = ( - "B97M-rV/def2-QZVPPD/SMD Geometry Optimization" - ) - B97M_rV_def2_QZVPPD_SMD_Single_Point = "B97M-rV/def2-QZVPPD/SMD Single Point" - B97M_rV_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - B97M_rV_def2_QZVPPD_SMD_Unknown = "B97M-rV/def2-QZVPPD/SMD Unknown" - B97M_rV_def2_QZVPPD_VACUUM_Force = "B97M-rV/def2-QZVPPD/VACUUM Force" - B97M_rV_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "B97M-rV/def2-QZVPPD/VACUUM Frequency Analysis" - ) - B97M_rV_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "B97M-rV/def2-QZVPPD/VACUUM Geometry Optimization" - ) - B97M_rV_def2_QZVPPD_VACUUM_Single_Point = "B97M-rV/def2-QZVPPD/VACUUM Single Point" - B97M_rV_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - B97M_rV_def2_QZVPPD_VACUUM_Unknown = "B97M-rV/def2-QZVPPD/VACUUM Unknown" - B97M_rV_def2_SVPD_PCM_Force = "B97M-rV/def2-SVPD/PCM Force" - B97M_rV_def2_SVPD_PCM_Frequency_Analysis = ( - "B97M-rV/def2-SVPD/PCM Frequency Analysis" - ) - B97M_rV_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_SVPD_PCM_Geometry_Optimization = ( - "B97M-rV/def2-SVPD/PCM Geometry Optimization" - ) - B97M_rV_def2_SVPD_PCM_Single_Point = "B97M-rV/def2-SVPD/PCM Single Point" - B97M_rV_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-SVPD/PCM Transition State Geometry Optimization" - ) - B97M_rV_def2_SVPD_PCM_Unknown = "B97M-rV/def2-SVPD/PCM Unknown" - B97M_rV_def2_SVPD_SMD_Force = "B97M-rV/def2-SVPD/SMD Force" - B97M_rV_def2_SVPD_SMD_Frequency_Analysis = ( - "B97M-rV/def2-SVPD/SMD Frequency Analysis" - ) - B97M_rV_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_SVPD_SMD_Geometry_Optimization = ( - "B97M-rV/def2-SVPD/SMD Geometry Optimization" - ) - B97M_rV_def2_SVPD_SMD_Single_Point = "B97M-rV/def2-SVPD/SMD Single Point" - B97M_rV_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-SVPD/SMD Transition State Geometry Optimization" - ) - B97M_rV_def2_SVPD_SMD_Unknown = "B97M-rV/def2-SVPD/SMD Unknown" - B97M_rV_def2_SVPD_VACUUM_Force = "B97M-rV/def2-SVPD/VACUUM Force" - B97M_rV_def2_SVPD_VACUUM_Frequency_Analysis = ( - "B97M-rV/def2-SVPD/VACUUM Frequency Analysis" - ) - B97M_rV_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_SVPD_VACUUM_Geometry_Optimization = ( - "B97M-rV/def2-SVPD/VACUUM Geometry Optimization" - ) - B97M_rV_def2_SVPD_VACUUM_Single_Point = "B97M-rV/def2-SVPD/VACUUM Single Point" - B97M_rV_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - B97M_rV_def2_SVPD_VACUUM_Unknown = "B97M-rV/def2-SVPD/VACUUM Unknown" - B97M_rV_def2_TZVPD_PCM_Force = "B97M-rV/def2-TZVPD/PCM Force" - B97M_rV_def2_TZVPD_PCM_Frequency_Analysis = ( - "B97M-rV/def2-TZVPD/PCM Frequency Analysis" - ) - B97M_rV_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPD_PCM_Geometry_Optimization = ( - "B97M-rV/def2-TZVPD/PCM Geometry Optimization" - ) - B97M_rV_def2_TZVPD_PCM_Single_Point = "B97M-rV/def2-TZVPD/PCM Single Point" - B97M_rV_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVPD_PCM_Unknown = "B97M-rV/def2-TZVPD/PCM Unknown" - B97M_rV_def2_TZVPD_SMD_Force = "B97M-rV/def2-TZVPD/SMD Force" - B97M_rV_def2_TZVPD_SMD_Frequency_Analysis = ( - "B97M-rV/def2-TZVPD/SMD Frequency Analysis" - ) - B97M_rV_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPD_SMD_Geometry_Optimization = ( - "B97M-rV/def2-TZVPD/SMD Geometry Optimization" - ) - B97M_rV_def2_TZVPD_SMD_Single_Point = "B97M-rV/def2-TZVPD/SMD Single Point" - B97M_rV_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVPD_SMD_Unknown = "B97M-rV/def2-TZVPD/SMD Unknown" - B97M_rV_def2_TZVPD_VACUUM_Force = "B97M-rV/def2-TZVPD/VACUUM Force" - B97M_rV_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "B97M-rV/def2-TZVPD/VACUUM Frequency Analysis" - ) - B97M_rV_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "B97M-rV/def2-TZVPD/VACUUM Geometry Optimization" - ) - B97M_rV_def2_TZVPD_VACUUM_Single_Point = "B97M-rV/def2-TZVPD/VACUUM Single Point" - B97M_rV_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVPD_VACUUM_Unknown = "B97M-rV/def2-TZVPD/VACUUM Unknown" - B97M_rV_def2_TZVPPD_PCM_Force = "B97M-rV/def2-TZVPPD/PCM Force" - B97M_rV_def2_TZVPPD_PCM_Frequency_Analysis = ( - "B97M-rV/def2-TZVPPD/PCM Frequency Analysis" - ) - B97M_rV_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPPD_PCM_Geometry_Optimization = ( - "B97M-rV/def2-TZVPPD/PCM Geometry Optimization" - ) - B97M_rV_def2_TZVPPD_PCM_Single_Point = "B97M-rV/def2-TZVPPD/PCM Single Point" - B97M_rV_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVPPD_PCM_Unknown = "B97M-rV/def2-TZVPPD/PCM Unknown" - B97M_rV_def2_TZVPPD_SMD_Force = "B97M-rV/def2-TZVPPD/SMD Force" - B97M_rV_def2_TZVPPD_SMD_Frequency_Analysis = ( - "B97M-rV/def2-TZVPPD/SMD Frequency Analysis" - ) - B97M_rV_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPPD_SMD_Geometry_Optimization = ( - "B97M-rV/def2-TZVPPD/SMD Geometry Optimization" - ) - B97M_rV_def2_TZVPPD_SMD_Single_Point = "B97M-rV/def2-TZVPPD/SMD Single Point" - B97M_rV_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVPPD_SMD_Unknown = "B97M-rV/def2-TZVPPD/SMD Unknown" - B97M_rV_def2_TZVPPD_VACUUM_Force = "B97M-rV/def2-TZVPPD/VACUUM Force" - B97M_rV_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "B97M-rV/def2-TZVPPD/VACUUM Frequency Analysis" - ) - B97M_rV_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "B97M-rV/def2-TZVPPD/VACUUM Geometry Optimization" - ) - B97M_rV_def2_TZVPPD_VACUUM_Single_Point = "B97M-rV/def2-TZVPPD/VACUUM Single Point" - B97M_rV_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVPPD_VACUUM_Unknown = "B97M-rV/def2-TZVPPD/VACUUM Unknown" - B97M_rV_def2_TZVPP_PCM_Force = "B97M-rV/def2-TZVPP/PCM Force" - B97M_rV_def2_TZVPP_PCM_Frequency_Analysis = ( - "B97M-rV/def2-TZVPP/PCM Frequency Analysis" - ) - B97M_rV_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPP_PCM_Geometry_Optimization = ( - "B97M-rV/def2-TZVPP/PCM Geometry Optimization" - ) - B97M_rV_def2_TZVPP_PCM_Single_Point = "B97M-rV/def2-TZVPP/PCM Single Point" - B97M_rV_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVPP_PCM_Unknown = "B97M-rV/def2-TZVPP/PCM Unknown" - B97M_rV_def2_TZVPP_SMD_Force = "B97M-rV/def2-TZVPP/SMD Force" - B97M_rV_def2_TZVPP_SMD_Frequency_Analysis = ( - "B97M-rV/def2-TZVPP/SMD Frequency Analysis" - ) - B97M_rV_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPP_SMD_Geometry_Optimization = ( - "B97M-rV/def2-TZVPP/SMD Geometry Optimization" - ) - B97M_rV_def2_TZVPP_SMD_Single_Point = "B97M-rV/def2-TZVPP/SMD Single Point" - B97M_rV_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVPP_SMD_Unknown = "B97M-rV/def2-TZVPP/SMD Unknown" - B97M_rV_def2_TZVPP_VACUUM_Force = "B97M-rV/def2-TZVPP/VACUUM Force" - B97M_rV_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "B97M-rV/def2-TZVPP/VACUUM Frequency Analysis" - ) - B97M_rV_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "B97M-rV/def2-TZVPP/VACUUM Geometry Optimization" - ) - B97M_rV_def2_TZVPP_VACUUM_Single_Point = "B97M-rV/def2-TZVPP/VACUUM Single Point" - B97M_rV_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVPP_VACUUM_Unknown = "B97M-rV/def2-TZVPP/VACUUM Unknown" - B97M_rV_def2_TZVP_PCM_Force = "B97M-rV/def2-TZVP/PCM Force" - B97M_rV_def2_TZVP_PCM_Frequency_Analysis = ( - "B97M-rV/def2-TZVP/PCM Frequency Analysis" - ) - B97M_rV_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVP_PCM_Geometry_Optimization = ( - "B97M-rV/def2-TZVP/PCM Geometry Optimization" - ) - B97M_rV_def2_TZVP_PCM_Single_Point = "B97M-rV/def2-TZVP/PCM Single Point" - B97M_rV_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVP/PCM Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVP_PCM_Unknown = "B97M-rV/def2-TZVP/PCM Unknown" - B97M_rV_def2_TZVP_SMD_Force = "B97M-rV/def2-TZVP/SMD Force" - B97M_rV_def2_TZVP_SMD_Frequency_Analysis = ( - "B97M-rV/def2-TZVP/SMD Frequency Analysis" - ) - B97M_rV_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVP_SMD_Geometry_Optimization = ( - "B97M-rV/def2-TZVP/SMD Geometry Optimization" - ) - B97M_rV_def2_TZVP_SMD_Single_Point = "B97M-rV/def2-TZVP/SMD Single Point" - B97M_rV_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVP/SMD Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVP_SMD_Unknown = "B97M-rV/def2-TZVP/SMD Unknown" - B97M_rV_def2_TZVP_VACUUM_Force = "B97M-rV/def2-TZVP/VACUUM Force" - B97M_rV_def2_TZVP_VACUUM_Frequency_Analysis = ( - "B97M-rV/def2-TZVP/VACUUM Frequency Analysis" - ) - B97M_rV_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97M-rV/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - B97M_rV_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVP_VACUUM_Geometry_Optimization = ( - "B97M-rV/def2-TZVP/VACUUM Geometry Optimization" - ) - B97M_rV_def2_TZVP_VACUUM_Single_Point = "B97M-rV/def2-TZVP/VACUUM Single Point" - B97M_rV_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "B97M-rV/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - B97M_rV_def2_TZVP_VACUUM_Unknown = "B97M-rV/def2-TZVP/VACUUM Unknown" - B97_D3_6_31g_d_PCM_Force = "B97-D3/6-31g*/PCM Force" - B97_D3_6_31g_d_PCM_Frequency_Analysis = "B97-D3/6-31g*/PCM Frequency Analysis" - B97_D3_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - B97_D3_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "B97-D3/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - ) - B97_D3_6_31g_d_PCM_Geometry_Optimization = "B97-D3/6-31g*/PCM Geometry Optimization" - B97_D3_6_31g_d_PCM_Single_Point = "B97-D3/6-31g*/PCM Single Point" - B97_D3_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "B97-D3/6-31g*/PCM Transition State Geometry Optimization" - ) - B97_D3_6_31g_d_PCM_Unknown = "B97-D3/6-31g*/PCM Unknown" - B97_D3_6_31g_d_SMD_Force = "B97-D3/6-31g*/SMD Force" - B97_D3_6_31g_d_SMD_Frequency_Analysis = "B97-D3/6-31g*/SMD Frequency Analysis" - B97_D3_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - B97_D3_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "B97-D3/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - ) - B97_D3_6_31g_d_SMD_Geometry_Optimization = "B97-D3/6-31g*/SMD Geometry Optimization" - B97_D3_6_31g_d_SMD_Single_Point = "B97-D3/6-31g*/SMD Single Point" - B97_D3_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "B97-D3/6-31g*/SMD Transition State Geometry Optimization" - ) - B97_D3_6_31g_d_SMD_Unknown = "B97-D3/6-31g*/SMD Unknown" - B97_D3_6_31g_d_VACUUM_Force = "B97-D3/6-31g*/VACUUM Force" - B97_D3_6_31g_d_VACUUM_Frequency_Analysis = "B97-D3/6-31g*/VACUUM Frequency Analysis" - B97_D3_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D3_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_6_31g_d_VACUUM_Geometry_Optimization = ( - "B97-D3/6-31g*/VACUUM Geometry Optimization" - ) - B97_D3_6_31g_d_VACUUM_Single_Point = "B97-D3/6-31g*/VACUUM Single Point" - B97_D3_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D3/6-31g*/VACUUM Transition State Geometry Optimization" - ) - B97_D3_6_31g_d_VACUUM_Unknown = "B97-D3/6-31g*/VACUUM Unknown" - B97_D3_def2_QZVPD_PCM_Force = "B97-D3/def2-QZVPD/PCM Force" - B97_D3_def2_QZVPD_PCM_Frequency_Analysis = ( - "B97-D3/def2-QZVPD/PCM Frequency Analysis" - ) - B97_D3_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPD_PCM_Geometry_Optimization = ( - "B97-D3/def2-QZVPD/PCM Geometry Optimization" - ) - B97_D3_def2_QZVPD_PCM_Single_Point = "B97-D3/def2-QZVPD/PCM Single Point" - B97_D3_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - B97_D3_def2_QZVPD_PCM_Unknown = "B97-D3/def2-QZVPD/PCM Unknown" - B97_D3_def2_QZVPD_SMD_Force = "B97-D3/def2-QZVPD/SMD Force" - B97_D3_def2_QZVPD_SMD_Frequency_Analysis = ( - "B97-D3/def2-QZVPD/SMD Frequency Analysis" - ) - B97_D3_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPD_SMD_Geometry_Optimization = ( - "B97-D3/def2-QZVPD/SMD Geometry Optimization" - ) - B97_D3_def2_QZVPD_SMD_Single_Point = "B97-D3/def2-QZVPD/SMD Single Point" - B97_D3_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - B97_D3_def2_QZVPD_SMD_Unknown = "B97-D3/def2-QZVPD/SMD Unknown" - B97_D3_def2_QZVPD_VACUUM_Force = "B97-D3/def2-QZVPD/VACUUM Force" - B97_D3_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "B97-D3/def2-QZVPD/VACUUM Frequency Analysis" - ) - B97_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "B97-D3/def2-QZVPD/VACUUM Geometry Optimization" - ) - B97_D3_def2_QZVPD_VACUUM_Single_Point = "B97-D3/def2-QZVPD/VACUUM Single Point" - B97_D3_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - B97_D3_def2_QZVPD_VACUUM_Unknown = "B97-D3/def2-QZVPD/VACUUM Unknown" - B97_D3_def2_QZVPPD_PCM_Force = "B97-D3/def2-QZVPPD/PCM Force" - B97_D3_def2_QZVPPD_PCM_Frequency_Analysis = ( - "B97-D3/def2-QZVPPD/PCM Frequency Analysis" - ) - B97_D3_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPPD_PCM_Geometry_Optimization = ( - "B97-D3/def2-QZVPPD/PCM Geometry Optimization" - ) - B97_D3_def2_QZVPPD_PCM_Single_Point = "B97-D3/def2-QZVPPD/PCM Single Point" - B97_D3_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - B97_D3_def2_QZVPPD_PCM_Unknown = "B97-D3/def2-QZVPPD/PCM Unknown" - B97_D3_def2_QZVPPD_SMD_Force = "B97-D3/def2-QZVPPD/SMD Force" - B97_D3_def2_QZVPPD_SMD_Frequency_Analysis = ( - "B97-D3/def2-QZVPPD/SMD Frequency Analysis" - ) - B97_D3_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPPD_SMD_Geometry_Optimization = ( - "B97-D3/def2-QZVPPD/SMD Geometry Optimization" - ) - B97_D3_def2_QZVPPD_SMD_Single_Point = "B97-D3/def2-QZVPPD/SMD Single Point" - B97_D3_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - B97_D3_def2_QZVPPD_SMD_Unknown = "B97-D3/def2-QZVPPD/SMD Unknown" - B97_D3_def2_QZVPPD_VACUUM_Force = "B97-D3/def2-QZVPPD/VACUUM Force" - B97_D3_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "B97-D3/def2-QZVPPD/VACUUM Frequency Analysis" - ) - B97_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "B97-D3/def2-QZVPPD/VACUUM Geometry Optimization" - ) - B97_D3_def2_QZVPPD_VACUUM_Single_Point = "B97-D3/def2-QZVPPD/VACUUM Single Point" - B97_D3_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - B97_D3_def2_QZVPPD_VACUUM_Unknown = "B97-D3/def2-QZVPPD/VACUUM Unknown" - B97_D3_def2_SVPD_PCM_Force = "B97-D3/def2-SVPD/PCM Force" - B97_D3_def2_SVPD_PCM_Frequency_Analysis = "B97-D3/def2-SVPD/PCM Frequency Analysis" - B97_D3_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_SVPD_PCM_Geometry_Optimization = ( - "B97-D3/def2-SVPD/PCM Geometry Optimization" - ) - B97_D3_def2_SVPD_PCM_Single_Point = "B97-D3/def2-SVPD/PCM Single Point" - B97_D3_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-SVPD/PCM Transition State Geometry Optimization" - ) - B97_D3_def2_SVPD_PCM_Unknown = "B97-D3/def2-SVPD/PCM Unknown" - B97_D3_def2_SVPD_SMD_Force = "B97-D3/def2-SVPD/SMD Force" - B97_D3_def2_SVPD_SMD_Frequency_Analysis = "B97-D3/def2-SVPD/SMD Frequency Analysis" - B97_D3_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_SVPD_SMD_Geometry_Optimization = ( - "B97-D3/def2-SVPD/SMD Geometry Optimization" - ) - B97_D3_def2_SVPD_SMD_Single_Point = "B97-D3/def2-SVPD/SMD Single Point" - B97_D3_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-SVPD/SMD Transition State Geometry Optimization" - ) - B97_D3_def2_SVPD_SMD_Unknown = "B97-D3/def2-SVPD/SMD Unknown" - B97_D3_def2_SVPD_VACUUM_Force = "B97-D3/def2-SVPD/VACUUM Force" - B97_D3_def2_SVPD_VACUUM_Frequency_Analysis = ( - "B97-D3/def2-SVPD/VACUUM Frequency Analysis" - ) - B97_D3_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_SVPD_VACUUM_Geometry_Optimization = ( - "B97-D3/def2-SVPD/VACUUM Geometry Optimization" - ) - B97_D3_def2_SVPD_VACUUM_Single_Point = "B97-D3/def2-SVPD/VACUUM Single Point" - B97_D3_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - B97_D3_def2_SVPD_VACUUM_Unknown = "B97-D3/def2-SVPD/VACUUM Unknown" - B97_D3_def2_TZVPD_PCM_Force = "B97-D3/def2-TZVPD/PCM Force" - B97_D3_def2_TZVPD_PCM_Frequency_Analysis = ( - "B97-D3/def2-TZVPD/PCM Frequency Analysis" - ) - B97_D3_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPD_PCM_Geometry_Optimization = ( - "B97-D3/def2-TZVPD/PCM Geometry Optimization" - ) - B97_D3_def2_TZVPD_PCM_Single_Point = "B97-D3/def2-TZVPD/PCM Single Point" - B97_D3_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - B97_D3_def2_TZVPD_PCM_Unknown = "B97-D3/def2-TZVPD/PCM Unknown" - B97_D3_def2_TZVPD_SMD_Force = "B97-D3/def2-TZVPD/SMD Force" - B97_D3_def2_TZVPD_SMD_Frequency_Analysis = ( - "B97-D3/def2-TZVPD/SMD Frequency Analysis" - ) - B97_D3_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPD_SMD_Geometry_Optimization = ( - "B97-D3/def2-TZVPD/SMD Geometry Optimization" - ) - B97_D3_def2_TZVPD_SMD_Single_Point = "B97-D3/def2-TZVPD/SMD Single Point" - B97_D3_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - B97_D3_def2_TZVPD_SMD_Unknown = "B97-D3/def2-TZVPD/SMD Unknown" - B97_D3_def2_TZVPD_VACUUM_Force = "B97-D3/def2-TZVPD/VACUUM Force" - B97_D3_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "B97-D3/def2-TZVPD/VACUUM Frequency Analysis" - ) - B97_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "B97-D3/def2-TZVPD/VACUUM Geometry Optimization" - ) - B97_D3_def2_TZVPD_VACUUM_Single_Point = "B97-D3/def2-TZVPD/VACUUM Single Point" - B97_D3_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - B97_D3_def2_TZVPD_VACUUM_Unknown = "B97-D3/def2-TZVPD/VACUUM Unknown" - B97_D3_def2_TZVPPD_PCM_Force = "B97-D3/def2-TZVPPD/PCM Force" - B97_D3_def2_TZVPPD_PCM_Frequency_Analysis = ( - "B97-D3/def2-TZVPPD/PCM Frequency Analysis" - ) - B97_D3_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPPD_PCM_Geometry_Optimization = ( - "B97-D3/def2-TZVPPD/PCM Geometry Optimization" - ) - B97_D3_def2_TZVPPD_PCM_Single_Point = "B97-D3/def2-TZVPPD/PCM Single Point" - B97_D3_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - B97_D3_def2_TZVPPD_PCM_Unknown = "B97-D3/def2-TZVPPD/PCM Unknown" - B97_D3_def2_TZVPPD_SMD_Force = "B97-D3/def2-TZVPPD/SMD Force" - B97_D3_def2_TZVPPD_SMD_Frequency_Analysis = ( - "B97-D3/def2-TZVPPD/SMD Frequency Analysis" - ) - B97_D3_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPPD_SMD_Geometry_Optimization = ( - "B97-D3/def2-TZVPPD/SMD Geometry Optimization" - ) - B97_D3_def2_TZVPPD_SMD_Single_Point = "B97-D3/def2-TZVPPD/SMD Single Point" - B97_D3_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - B97_D3_def2_TZVPPD_SMD_Unknown = "B97-D3/def2-TZVPPD/SMD Unknown" - B97_D3_def2_TZVPPD_VACUUM_Force = "B97-D3/def2-TZVPPD/VACUUM Force" - B97_D3_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "B97-D3/def2-TZVPPD/VACUUM Frequency Analysis" - ) - B97_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "B97-D3/def2-TZVPPD/VACUUM Geometry Optimization" - ) - B97_D3_def2_TZVPPD_VACUUM_Single_Point = "B97-D3/def2-TZVPPD/VACUUM Single Point" - B97_D3_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - B97_D3_def2_TZVPPD_VACUUM_Unknown = "B97-D3/def2-TZVPPD/VACUUM Unknown" - B97_D3_def2_TZVPP_PCM_Force = "B97-D3/def2-TZVPP/PCM Force" - B97_D3_def2_TZVPP_PCM_Frequency_Analysis = ( - "B97-D3/def2-TZVPP/PCM Frequency Analysis" - ) - B97_D3_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPP_PCM_Geometry_Optimization = ( - "B97-D3/def2-TZVPP/PCM Geometry Optimization" - ) - B97_D3_def2_TZVPP_PCM_Single_Point = "B97-D3/def2-TZVPP/PCM Single Point" - B97_D3_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - B97_D3_def2_TZVPP_PCM_Unknown = "B97-D3/def2-TZVPP/PCM Unknown" - B97_D3_def2_TZVPP_SMD_Force = "B97-D3/def2-TZVPP/SMD Force" - B97_D3_def2_TZVPP_SMD_Frequency_Analysis = ( - "B97-D3/def2-TZVPP/SMD Frequency Analysis" - ) - B97_D3_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPP_SMD_Geometry_Optimization = ( - "B97-D3/def2-TZVPP/SMD Geometry Optimization" - ) - B97_D3_def2_TZVPP_SMD_Single_Point = "B97-D3/def2-TZVPP/SMD Single Point" - B97_D3_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - B97_D3_def2_TZVPP_SMD_Unknown = "B97-D3/def2-TZVPP/SMD Unknown" - B97_D3_def2_TZVPP_VACUUM_Force = "B97-D3/def2-TZVPP/VACUUM Force" - B97_D3_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "B97-D3/def2-TZVPP/VACUUM Frequency Analysis" - ) - B97_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "B97-D3/def2-TZVPP/VACUUM Geometry Optimization" - ) - B97_D3_def2_TZVPP_VACUUM_Single_Point = "B97-D3/def2-TZVPP/VACUUM Single Point" - B97_D3_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - B97_D3_def2_TZVPP_VACUUM_Unknown = "B97-D3/def2-TZVPP/VACUUM Unknown" - B97_D3_def2_TZVP_PCM_Force = "B97-D3/def2-TZVP/PCM Force" - B97_D3_def2_TZVP_PCM_Frequency_Analysis = "B97-D3/def2-TZVP/PCM Frequency Analysis" - B97_D3_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVP_PCM_Geometry_Optimization = ( - "B97-D3/def2-TZVP/PCM Geometry Optimization" - ) - B97_D3_def2_TZVP_PCM_Single_Point = "B97-D3/def2-TZVP/PCM Single Point" - B97_D3_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVP/PCM Transition State Geometry Optimization" - ) - B97_D3_def2_TZVP_PCM_Unknown = "B97-D3/def2-TZVP/PCM Unknown" - B97_D3_def2_TZVP_SMD_Force = "B97-D3/def2-TZVP/SMD Force" - B97_D3_def2_TZVP_SMD_Frequency_Analysis = "B97-D3/def2-TZVP/SMD Frequency Analysis" - B97_D3_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVP_SMD_Geometry_Optimization = ( - "B97-D3/def2-TZVP/SMD Geometry Optimization" - ) - B97_D3_def2_TZVP_SMD_Single_Point = "B97-D3/def2-TZVP/SMD Single Point" - B97_D3_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVP/SMD Transition State Geometry Optimization" - ) - B97_D3_def2_TZVP_SMD_Unknown = "B97-D3/def2-TZVP/SMD Unknown" - B97_D3_def2_TZVP_VACUUM_Force = "B97-D3/def2-TZVP/VACUUM Force" - B97_D3_def2_TZVP_VACUUM_Frequency_Analysis = ( - "B97-D3/def2-TZVP/VACUUM Frequency Analysis" - ) - B97_D3_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D3/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D3_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVP_VACUUM_Geometry_Optimization = ( - "B97-D3/def2-TZVP/VACUUM Geometry Optimization" - ) - B97_D3_def2_TZVP_VACUUM_Single_Point = "B97-D3/def2-TZVP/VACUUM Single Point" - B97_D3_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D3/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - B97_D3_def2_TZVP_VACUUM_Unknown = "B97-D3/def2-TZVP/VACUUM Unknown" - B97_D_6_31g_d_PCM_Force = "B97-D/6-31g*/PCM Force" - B97_D_6_31g_d_PCM_Frequency_Analysis = "B97-D/6-31g*/PCM Frequency Analysis" - B97_D_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - B97_D_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "B97-D/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - ) - B97_D_6_31g_d_PCM_Geometry_Optimization = "B97-D/6-31g*/PCM Geometry Optimization" - B97_D_6_31g_d_PCM_Single_Point = "B97-D/6-31g*/PCM Single Point" - B97_D_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "B97-D/6-31g*/PCM Transition State Geometry Optimization" - ) - B97_D_6_31g_d_PCM_Unknown = "B97-D/6-31g*/PCM Unknown" - B97_D_6_31g_d_SMD_Force = "B97-D/6-31g*/SMD Force" - B97_D_6_31g_d_SMD_Frequency_Analysis = "B97-D/6-31g*/SMD Frequency Analysis" - B97_D_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - B97_D_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "B97-D/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - ) - B97_D_6_31g_d_SMD_Geometry_Optimization = "B97-D/6-31g*/SMD Geometry Optimization" - B97_D_6_31g_d_SMD_Single_Point = "B97-D/6-31g*/SMD Single Point" - B97_D_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "B97-D/6-31g*/SMD Transition State Geometry Optimization" - ) - B97_D_6_31g_d_SMD_Unknown = "B97-D/6-31g*/SMD Unknown" - B97_D_6_31g_d_VACUUM_Force = "B97-D/6-31g*/VACUUM Force" - B97_D_6_31g_d_VACUUM_Frequency_Analysis = "B97-D/6-31g*/VACUUM Frequency Analysis" - B97_D_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_6_31g_d_VACUUM_Geometry_Optimization = ( - "B97-D/6-31g*/VACUUM Geometry Optimization" - ) - B97_D_6_31g_d_VACUUM_Single_Point = "B97-D/6-31g*/VACUUM Single Point" - B97_D_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D/6-31g*/VACUUM Transition State Geometry Optimization" - ) - B97_D_6_31g_d_VACUUM_Unknown = "B97-D/6-31g*/VACUUM Unknown" - B97_D_def2_QZVPD_PCM_Force = "B97-D/def2-QZVPD/PCM Force" - B97_D_def2_QZVPD_PCM_Frequency_Analysis = "B97-D/def2-QZVPD/PCM Frequency Analysis" - B97_D_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPD_PCM_Geometry_Optimization = ( - "B97-D/def2-QZVPD/PCM Geometry Optimization" - ) - B97_D_def2_QZVPD_PCM_Single_Point = "B97-D/def2-QZVPD/PCM Single Point" - B97_D_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - B97_D_def2_QZVPD_PCM_Unknown = "B97-D/def2-QZVPD/PCM Unknown" - B97_D_def2_QZVPD_SMD_Force = "B97-D/def2-QZVPD/SMD Force" - B97_D_def2_QZVPD_SMD_Frequency_Analysis = "B97-D/def2-QZVPD/SMD Frequency Analysis" - B97_D_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97_D_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPD_SMD_Geometry_Optimization = ( - "B97-D/def2-QZVPD/SMD Geometry Optimization" - ) - B97_D_def2_QZVPD_SMD_Single_Point = "B97-D/def2-QZVPD/SMD Single Point" - B97_D_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97-D/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - B97_D_def2_QZVPD_SMD_Unknown = "B97-D/def2-QZVPD/SMD Unknown" - B97_D_def2_QZVPD_VACUUM_Force = "B97-D/def2-QZVPD/VACUUM Force" - B97_D_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "B97-D/def2-QZVPD/VACUUM Frequency Analysis" - ) - B97_D_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "B97-D/def2-QZVPD/VACUUM Geometry Optimization" - ) - B97_D_def2_QZVPD_VACUUM_Single_Point = "B97-D/def2-QZVPD/VACUUM Single Point" - B97_D_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - B97_D_def2_QZVPD_VACUUM_Unknown = "B97-D/def2-QZVPD/VACUUM Unknown" - B97_D_def2_QZVPPD_PCM_Force = "B97-D/def2-QZVPPD/PCM Force" - B97_D_def2_QZVPPD_PCM_Frequency_Analysis = ( - "B97-D/def2-QZVPPD/PCM Frequency Analysis" - ) - B97_D_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPPD_PCM_Geometry_Optimization = ( - "B97-D/def2-QZVPPD/PCM Geometry Optimization" - ) - B97_D_def2_QZVPPD_PCM_Single_Point = "B97-D/def2-QZVPPD/PCM Single Point" - B97_D_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - B97_D_def2_QZVPPD_PCM_Unknown = "B97-D/def2-QZVPPD/PCM Unknown" - B97_D_def2_QZVPPD_SMD_Force = "B97-D/def2-QZVPPD/SMD Force" - B97_D_def2_QZVPPD_SMD_Frequency_Analysis = ( - "B97-D/def2-QZVPPD/SMD Frequency Analysis" - ) - B97_D_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - B97_D_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPPD_SMD_Geometry_Optimization = ( - "B97-D/def2-QZVPPD/SMD Geometry Optimization" - ) - B97_D_def2_QZVPPD_SMD_Single_Point = "B97-D/def2-QZVPPD/SMD Single Point" - B97_D_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "B97-D/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - B97_D_def2_QZVPPD_SMD_Unknown = "B97-D/def2-QZVPPD/SMD Unknown" - B97_D_def2_QZVPPD_VACUUM_Force = "B97-D/def2-QZVPPD/VACUUM Force" - B97_D_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "B97-D/def2-QZVPPD/VACUUM Frequency Analysis" - ) - B97_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "B97-D/def2-QZVPPD/VACUUM Geometry Optimization" - ) - B97_D_def2_QZVPPD_VACUUM_Single_Point = "B97-D/def2-QZVPPD/VACUUM Single Point" - B97_D_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - B97_D_def2_QZVPPD_VACUUM_Unknown = "B97-D/def2-QZVPPD/VACUUM Unknown" - B97_D_def2_SVPD_PCM_Force = "B97-D/def2-SVPD/PCM Force" - B97_D_def2_SVPD_PCM_Frequency_Analysis = "B97-D/def2-SVPD/PCM Frequency Analysis" - B97_D_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_SVPD_PCM_Geometry_Optimization = ( - "B97-D/def2-SVPD/PCM Geometry Optimization" - ) - B97_D_def2_SVPD_PCM_Single_Point = "B97-D/def2-SVPD/PCM Single Point" - B97_D_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-SVPD/PCM Transition State Geometry Optimization" - ) - B97_D_def2_SVPD_PCM_Unknown = "B97-D/def2-SVPD/PCM Unknown" - B97_D_def2_SVPD_SMD_Force = "B97-D/def2-SVPD/SMD Force" - B97_D_def2_SVPD_SMD_Frequency_Analysis = "B97-D/def2-SVPD/SMD Frequency Analysis" - B97_D_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97_D_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_SVPD_SMD_Geometry_Optimization = ( - "B97-D/def2-SVPD/SMD Geometry Optimization" - ) - B97_D_def2_SVPD_SMD_Single_Point = "B97-D/def2-SVPD/SMD Single Point" - B97_D_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97-D/def2-SVPD/SMD Transition State Geometry Optimization" - ) - B97_D_def2_SVPD_SMD_Unknown = "B97-D/def2-SVPD/SMD Unknown" - B97_D_def2_SVPD_VACUUM_Force = "B97-D/def2-SVPD/VACUUM Force" - B97_D_def2_SVPD_VACUUM_Frequency_Analysis = ( - "B97-D/def2-SVPD/VACUUM Frequency Analysis" - ) - B97_D_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_SVPD_VACUUM_Geometry_Optimization = ( - "B97-D/def2-SVPD/VACUUM Geometry Optimization" - ) - B97_D_def2_SVPD_VACUUM_Single_Point = "B97-D/def2-SVPD/VACUUM Single Point" - B97_D_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - B97_D_def2_SVPD_VACUUM_Unknown = "B97-D/def2-SVPD/VACUUM Unknown" - B97_D_def2_TZVPD_PCM_Force = "B97-D/def2-TZVPD/PCM Force" - B97_D_def2_TZVPD_PCM_Frequency_Analysis = "B97-D/def2-TZVPD/PCM Frequency Analysis" - B97_D_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPD_PCM_Geometry_Optimization = ( - "B97-D/def2-TZVPD/PCM Geometry Optimization" - ) - B97_D_def2_TZVPD_PCM_Single_Point = "B97-D/def2-TZVPD/PCM Single Point" - B97_D_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - B97_D_def2_TZVPD_PCM_Unknown = "B97-D/def2-TZVPD/PCM Unknown" - B97_D_def2_TZVPD_SMD_Force = "B97-D/def2-TZVPD/SMD Force" - B97_D_def2_TZVPD_SMD_Frequency_Analysis = "B97-D/def2-TZVPD/SMD Frequency Analysis" - B97_D_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPD_SMD_Geometry_Optimization = ( - "B97-D/def2-TZVPD/SMD Geometry Optimization" - ) - B97_D_def2_TZVPD_SMD_Single_Point = "B97-D/def2-TZVPD/SMD Single Point" - B97_D_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - B97_D_def2_TZVPD_SMD_Unknown = "B97-D/def2-TZVPD/SMD Unknown" - B97_D_def2_TZVPD_VACUUM_Force = "B97-D/def2-TZVPD/VACUUM Force" - B97_D_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "B97-D/def2-TZVPD/VACUUM Frequency Analysis" - ) - B97_D_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "B97-D/def2-TZVPD/VACUUM Geometry Optimization" - ) - B97_D_def2_TZVPD_VACUUM_Single_Point = "B97-D/def2-TZVPD/VACUUM Single Point" - B97_D_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - B97_D_def2_TZVPD_VACUUM_Unknown = "B97-D/def2-TZVPD/VACUUM Unknown" - B97_D_def2_TZVPPD_PCM_Force = "B97-D/def2-TZVPPD/PCM Force" - B97_D_def2_TZVPPD_PCM_Frequency_Analysis = ( - "B97-D/def2-TZVPPD/PCM Frequency Analysis" - ) - B97_D_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPPD_PCM_Geometry_Optimization = ( - "B97-D/def2-TZVPPD/PCM Geometry Optimization" - ) - B97_D_def2_TZVPPD_PCM_Single_Point = "B97-D/def2-TZVPPD/PCM Single Point" - B97_D_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - B97_D_def2_TZVPPD_PCM_Unknown = "B97-D/def2-TZVPPD/PCM Unknown" - B97_D_def2_TZVPPD_SMD_Force = "B97-D/def2-TZVPPD/SMD Force" - B97_D_def2_TZVPPD_SMD_Frequency_Analysis = ( - "B97-D/def2-TZVPPD/SMD Frequency Analysis" - ) - B97_D_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPPD_SMD_Geometry_Optimization = ( - "B97-D/def2-TZVPPD/SMD Geometry Optimization" - ) - B97_D_def2_TZVPPD_SMD_Single_Point = "B97-D/def2-TZVPPD/SMD Single Point" - B97_D_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - B97_D_def2_TZVPPD_SMD_Unknown = "B97-D/def2-TZVPPD/SMD Unknown" - B97_D_def2_TZVPPD_VACUUM_Force = "B97-D/def2-TZVPPD/VACUUM Force" - B97_D_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "B97-D/def2-TZVPPD/VACUUM Frequency Analysis" - ) - B97_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "B97-D/def2-TZVPPD/VACUUM Geometry Optimization" - ) - B97_D_def2_TZVPPD_VACUUM_Single_Point = "B97-D/def2-TZVPPD/VACUUM Single Point" - B97_D_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - B97_D_def2_TZVPPD_VACUUM_Unknown = "B97-D/def2-TZVPPD/VACUUM Unknown" - B97_D_def2_TZVPP_PCM_Force = "B97-D/def2-TZVPP/PCM Force" - B97_D_def2_TZVPP_PCM_Frequency_Analysis = "B97-D/def2-TZVPP/PCM Frequency Analysis" - B97_D_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPP_PCM_Geometry_Optimization = ( - "B97-D/def2-TZVPP/PCM Geometry Optimization" - ) - B97_D_def2_TZVPP_PCM_Single_Point = "B97-D/def2-TZVPP/PCM Single Point" - B97_D_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - B97_D_def2_TZVPP_PCM_Unknown = "B97-D/def2-TZVPP/PCM Unknown" - B97_D_def2_TZVPP_SMD_Force = "B97-D/def2-TZVPP/SMD Force" - B97_D_def2_TZVPP_SMD_Frequency_Analysis = "B97-D/def2-TZVPP/SMD Frequency Analysis" - B97_D_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPP_SMD_Geometry_Optimization = ( - "B97-D/def2-TZVPP/SMD Geometry Optimization" - ) - B97_D_def2_TZVPP_SMD_Single_Point = "B97-D/def2-TZVPP/SMD Single Point" - B97_D_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - B97_D_def2_TZVPP_SMD_Unknown = "B97-D/def2-TZVPP/SMD Unknown" - B97_D_def2_TZVPP_VACUUM_Force = "B97-D/def2-TZVPP/VACUUM Force" - B97_D_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "B97-D/def2-TZVPP/VACUUM Frequency Analysis" - ) - B97_D_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "B97-D/def2-TZVPP/VACUUM Geometry Optimization" - ) - B97_D_def2_TZVPP_VACUUM_Single_Point = "B97-D/def2-TZVPP/VACUUM Single Point" - B97_D_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - B97_D_def2_TZVPP_VACUUM_Unknown = "B97-D/def2-TZVPP/VACUUM Unknown" - B97_D_def2_TZVP_PCM_Force = "B97-D/def2-TZVP/PCM Force" - B97_D_def2_TZVP_PCM_Frequency_Analysis = "B97-D/def2-TZVP/PCM Frequency Analysis" - B97_D_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVP_PCM_Geometry_Optimization = ( - "B97-D/def2-TZVP/PCM Geometry Optimization" - ) - B97_D_def2_TZVP_PCM_Single_Point = "B97-D/def2-TZVP/PCM Single Point" - B97_D_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVP/PCM Transition State Geometry Optimization" - ) - B97_D_def2_TZVP_PCM_Unknown = "B97-D/def2-TZVP/PCM Unknown" - B97_D_def2_TZVP_SMD_Force = "B97-D/def2-TZVP/SMD Force" - B97_D_def2_TZVP_SMD_Frequency_Analysis = "B97-D/def2-TZVP/SMD Frequency Analysis" - B97_D_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVP_SMD_Geometry_Optimization = ( - "B97-D/def2-TZVP/SMD Geometry Optimization" - ) - B97_D_def2_TZVP_SMD_Single_Point = "B97-D/def2-TZVP/SMD Single Point" - B97_D_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVP/SMD Transition State Geometry Optimization" - ) - B97_D_def2_TZVP_SMD_Unknown = "B97-D/def2-TZVP/SMD Unknown" - B97_D_def2_TZVP_VACUUM_Force = "B97-D/def2-TZVP/VACUUM Force" - B97_D_def2_TZVP_VACUUM_Frequency_Analysis = ( - "B97-D/def2-TZVP/VACUUM Frequency Analysis" - ) - B97_D_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "B97-D/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - B97_D_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVP_VACUUM_Geometry_Optimization = ( - "B97-D/def2-TZVP/VACUUM Geometry Optimization" - ) - B97_D_def2_TZVP_VACUUM_Single_Point = "B97-D/def2-TZVP/VACUUM Single Point" - B97_D_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "B97-D/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - B97_D_def2_TZVP_VACUUM_Unknown = "B97-D/def2-TZVP/VACUUM Unknown" - MN12_L_6_31g_d_PCM_Force = "MN12-L/6-31g*/PCM Force" - MN12_L_6_31g_d_PCM_Frequency_Analysis = "MN12-L/6-31g*/PCM Frequency Analysis" - MN12_L_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - MN12_L_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "MN12-L/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - ) - MN12_L_6_31g_d_PCM_Geometry_Optimization = "MN12-L/6-31g*/PCM Geometry Optimization" - MN12_L_6_31g_d_PCM_Single_Point = "MN12-L/6-31g*/PCM Single Point" - MN12_L_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "MN12-L/6-31g*/PCM Transition State Geometry Optimization" - ) - MN12_L_6_31g_d_PCM_Unknown = "MN12-L/6-31g*/PCM Unknown" - MN12_L_6_31g_d_SMD_Force = "MN12-L/6-31g*/SMD Force" - MN12_L_6_31g_d_SMD_Frequency_Analysis = "MN12-L/6-31g*/SMD Frequency Analysis" - MN12_L_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - MN12_L_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "MN12-L/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - ) - MN12_L_6_31g_d_SMD_Geometry_Optimization = "MN12-L/6-31g*/SMD Geometry Optimization" - MN12_L_6_31g_d_SMD_Single_Point = "MN12-L/6-31g*/SMD Single Point" - MN12_L_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "MN12-L/6-31g*/SMD Transition State Geometry Optimization" - ) - MN12_L_6_31g_d_SMD_Unknown = "MN12-L/6-31g*/SMD Unknown" - MN12_L_6_31g_d_VACUUM_Force = "MN12-L/6-31g*/VACUUM Force" - MN12_L_6_31g_d_VACUUM_Frequency_Analysis = "MN12-L/6-31g*/VACUUM Frequency Analysis" - MN12_L_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - MN12_L_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_6_31g_d_VACUUM_Geometry_Optimization = ( - "MN12-L/6-31g*/VACUUM Geometry Optimization" - ) - MN12_L_6_31g_d_VACUUM_Single_Point = "MN12-L/6-31g*/VACUUM Single Point" - MN12_L_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "MN12-L/6-31g*/VACUUM Transition State Geometry Optimization" - ) - MN12_L_6_31g_d_VACUUM_Unknown = "MN12-L/6-31g*/VACUUM Unknown" - MN12_L_def2_QZVPD_PCM_Force = "MN12-L/def2-QZVPD/PCM Force" - MN12_L_def2_QZVPD_PCM_Frequency_Analysis = ( - "MN12-L/def2-QZVPD/PCM Frequency Analysis" - ) - MN12_L_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPD_PCM_Geometry_Optimization = ( - "MN12-L/def2-QZVPD/PCM Geometry Optimization" - ) - MN12_L_def2_QZVPD_PCM_Single_Point = "MN12-L/def2-QZVPD/PCM Single Point" - MN12_L_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - MN12_L_def2_QZVPD_PCM_Unknown = "MN12-L/def2-QZVPD/PCM Unknown" - MN12_L_def2_QZVPD_SMD_Force = "MN12-L/def2-QZVPD/SMD Force" - MN12_L_def2_QZVPD_SMD_Frequency_Analysis = ( - "MN12-L/def2-QZVPD/SMD Frequency Analysis" - ) - MN12_L_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPD_SMD_Geometry_Optimization = ( - "MN12-L/def2-QZVPD/SMD Geometry Optimization" - ) - MN12_L_def2_QZVPD_SMD_Single_Point = "MN12-L/def2-QZVPD/SMD Single Point" - MN12_L_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - MN12_L_def2_QZVPD_SMD_Unknown = "MN12-L/def2-QZVPD/SMD Unknown" - MN12_L_def2_QZVPD_VACUUM_Force = "MN12-L/def2-QZVPD/VACUUM Force" - MN12_L_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "MN12-L/def2-QZVPD/VACUUM Frequency Analysis" - ) - MN12_L_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "MN12-L/def2-QZVPD/VACUUM Geometry Optimization" - ) - MN12_L_def2_QZVPD_VACUUM_Single_Point = "MN12-L/def2-QZVPD/VACUUM Single Point" - MN12_L_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - MN12_L_def2_QZVPD_VACUUM_Unknown = "MN12-L/def2-QZVPD/VACUUM Unknown" - MN12_L_def2_QZVPPD_PCM_Force = "MN12-L/def2-QZVPPD/PCM Force" - MN12_L_def2_QZVPPD_PCM_Frequency_Analysis = ( - "MN12-L/def2-QZVPPD/PCM Frequency Analysis" - ) - MN12_L_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPPD_PCM_Geometry_Optimization = ( - "MN12-L/def2-QZVPPD/PCM Geometry Optimization" - ) - MN12_L_def2_QZVPPD_PCM_Single_Point = "MN12-L/def2-QZVPPD/PCM Single Point" - MN12_L_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - MN12_L_def2_QZVPPD_PCM_Unknown = "MN12-L/def2-QZVPPD/PCM Unknown" - MN12_L_def2_QZVPPD_SMD_Force = "MN12-L/def2-QZVPPD/SMD Force" - MN12_L_def2_QZVPPD_SMD_Frequency_Analysis = ( - "MN12-L/def2-QZVPPD/SMD Frequency Analysis" - ) - MN12_L_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPPD_SMD_Geometry_Optimization = ( - "MN12-L/def2-QZVPPD/SMD Geometry Optimization" - ) - MN12_L_def2_QZVPPD_SMD_Single_Point = "MN12-L/def2-QZVPPD/SMD Single Point" - MN12_L_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - MN12_L_def2_QZVPPD_SMD_Unknown = "MN12-L/def2-QZVPPD/SMD Unknown" - MN12_L_def2_QZVPPD_VACUUM_Force = "MN12-L/def2-QZVPPD/VACUUM Force" - MN12_L_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "MN12-L/def2-QZVPPD/VACUUM Frequency Analysis" - ) - MN12_L_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "MN12-L/def2-QZVPPD/VACUUM Geometry Optimization" - ) - MN12_L_def2_QZVPPD_VACUUM_Single_Point = "MN12-L/def2-QZVPPD/VACUUM Single Point" - MN12_L_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - MN12_L_def2_QZVPPD_VACUUM_Unknown = "MN12-L/def2-QZVPPD/VACUUM Unknown" - MN12_L_def2_SVPD_PCM_Force = "MN12-L/def2-SVPD/PCM Force" - MN12_L_def2_SVPD_PCM_Frequency_Analysis = "MN12-L/def2-SVPD/PCM Frequency Analysis" - MN12_L_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_SVPD_PCM_Geometry_Optimization = ( - "MN12-L/def2-SVPD/PCM Geometry Optimization" - ) - MN12_L_def2_SVPD_PCM_Single_Point = "MN12-L/def2-SVPD/PCM Single Point" - MN12_L_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-SVPD/PCM Transition State Geometry Optimization" - ) - MN12_L_def2_SVPD_PCM_Unknown = "MN12-L/def2-SVPD/PCM Unknown" - MN12_L_def2_SVPD_SMD_Force = "MN12-L/def2-SVPD/SMD Force" - MN12_L_def2_SVPD_SMD_Frequency_Analysis = "MN12-L/def2-SVPD/SMD Frequency Analysis" - MN12_L_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_SVPD_SMD_Geometry_Optimization = ( - "MN12-L/def2-SVPD/SMD Geometry Optimization" - ) - MN12_L_def2_SVPD_SMD_Single_Point = "MN12-L/def2-SVPD/SMD Single Point" - MN12_L_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-SVPD/SMD Transition State Geometry Optimization" - ) - MN12_L_def2_SVPD_SMD_Unknown = "MN12-L/def2-SVPD/SMD Unknown" - MN12_L_def2_SVPD_VACUUM_Force = "MN12-L/def2-SVPD/VACUUM Force" - MN12_L_def2_SVPD_VACUUM_Frequency_Analysis = ( - "MN12-L/def2-SVPD/VACUUM Frequency Analysis" - ) - MN12_L_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_SVPD_VACUUM_Geometry_Optimization = ( - "MN12-L/def2-SVPD/VACUUM Geometry Optimization" - ) - MN12_L_def2_SVPD_VACUUM_Single_Point = "MN12-L/def2-SVPD/VACUUM Single Point" - MN12_L_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - MN12_L_def2_SVPD_VACUUM_Unknown = "MN12-L/def2-SVPD/VACUUM Unknown" - MN12_L_def2_TZVPD_PCM_Force = "MN12-L/def2-TZVPD/PCM Force" - MN12_L_def2_TZVPD_PCM_Frequency_Analysis = ( - "MN12-L/def2-TZVPD/PCM Frequency Analysis" - ) - MN12_L_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPD_PCM_Geometry_Optimization = ( - "MN12-L/def2-TZVPD/PCM Geometry Optimization" - ) - MN12_L_def2_TZVPD_PCM_Single_Point = "MN12-L/def2-TZVPD/PCM Single Point" - MN12_L_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - MN12_L_def2_TZVPD_PCM_Unknown = "MN12-L/def2-TZVPD/PCM Unknown" - MN12_L_def2_TZVPD_SMD_Force = "MN12-L/def2-TZVPD/SMD Force" - MN12_L_def2_TZVPD_SMD_Frequency_Analysis = ( - "MN12-L/def2-TZVPD/SMD Frequency Analysis" - ) - MN12_L_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPD_SMD_Geometry_Optimization = ( - "MN12-L/def2-TZVPD/SMD Geometry Optimization" - ) - MN12_L_def2_TZVPD_SMD_Single_Point = "MN12-L/def2-TZVPD/SMD Single Point" - MN12_L_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - MN12_L_def2_TZVPD_SMD_Unknown = "MN12-L/def2-TZVPD/SMD Unknown" - MN12_L_def2_TZVPD_VACUUM_Force = "MN12-L/def2-TZVPD/VACUUM Force" - MN12_L_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "MN12-L/def2-TZVPD/VACUUM Frequency Analysis" - ) - MN12_L_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "MN12-L/def2-TZVPD/VACUUM Geometry Optimization" - ) - MN12_L_def2_TZVPD_VACUUM_Single_Point = "MN12-L/def2-TZVPD/VACUUM Single Point" - MN12_L_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - MN12_L_def2_TZVPD_VACUUM_Unknown = "MN12-L/def2-TZVPD/VACUUM Unknown" - MN12_L_def2_TZVPPD_PCM_Force = "MN12-L/def2-TZVPPD/PCM Force" - MN12_L_def2_TZVPPD_PCM_Frequency_Analysis = ( - "MN12-L/def2-TZVPPD/PCM Frequency Analysis" - ) - MN12_L_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPPD_PCM_Geometry_Optimization = ( - "MN12-L/def2-TZVPPD/PCM Geometry Optimization" - ) - MN12_L_def2_TZVPPD_PCM_Single_Point = "MN12-L/def2-TZVPPD/PCM Single Point" - MN12_L_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - MN12_L_def2_TZVPPD_PCM_Unknown = "MN12-L/def2-TZVPPD/PCM Unknown" - MN12_L_def2_TZVPPD_SMD_Force = "MN12-L/def2-TZVPPD/SMD Force" - MN12_L_def2_TZVPPD_SMD_Frequency_Analysis = ( - "MN12-L/def2-TZVPPD/SMD Frequency Analysis" - ) - MN12_L_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPPD_SMD_Geometry_Optimization = ( - "MN12-L/def2-TZVPPD/SMD Geometry Optimization" - ) - MN12_L_def2_TZVPPD_SMD_Single_Point = "MN12-L/def2-TZVPPD/SMD Single Point" - MN12_L_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - MN12_L_def2_TZVPPD_SMD_Unknown = "MN12-L/def2-TZVPPD/SMD Unknown" - MN12_L_def2_TZVPPD_VACUUM_Force = "MN12-L/def2-TZVPPD/VACUUM Force" - MN12_L_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "MN12-L/def2-TZVPPD/VACUUM Frequency Analysis" - ) - MN12_L_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "MN12-L/def2-TZVPPD/VACUUM Geometry Optimization" - ) - MN12_L_def2_TZVPPD_VACUUM_Single_Point = "MN12-L/def2-TZVPPD/VACUUM Single Point" - MN12_L_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - MN12_L_def2_TZVPPD_VACUUM_Unknown = "MN12-L/def2-TZVPPD/VACUUM Unknown" - MN12_L_def2_TZVPP_PCM_Force = "MN12-L/def2-TZVPP/PCM Force" - MN12_L_def2_TZVPP_PCM_Frequency_Analysis = ( - "MN12-L/def2-TZVPP/PCM Frequency Analysis" - ) - MN12_L_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPP_PCM_Geometry_Optimization = ( - "MN12-L/def2-TZVPP/PCM Geometry Optimization" - ) - MN12_L_def2_TZVPP_PCM_Single_Point = "MN12-L/def2-TZVPP/PCM Single Point" - MN12_L_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - MN12_L_def2_TZVPP_PCM_Unknown = "MN12-L/def2-TZVPP/PCM Unknown" - MN12_L_def2_TZVPP_SMD_Force = "MN12-L/def2-TZVPP/SMD Force" - MN12_L_def2_TZVPP_SMD_Frequency_Analysis = ( - "MN12-L/def2-TZVPP/SMD Frequency Analysis" - ) - MN12_L_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPP_SMD_Geometry_Optimization = ( - "MN12-L/def2-TZVPP/SMD Geometry Optimization" - ) - MN12_L_def2_TZVPP_SMD_Single_Point = "MN12-L/def2-TZVPP/SMD Single Point" - MN12_L_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - MN12_L_def2_TZVPP_SMD_Unknown = "MN12-L/def2-TZVPP/SMD Unknown" - MN12_L_def2_TZVPP_VACUUM_Force = "MN12-L/def2-TZVPP/VACUUM Force" - MN12_L_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "MN12-L/def2-TZVPP/VACUUM Frequency Analysis" - ) - MN12_L_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "MN12-L/def2-TZVPP/VACUUM Geometry Optimization" - ) - MN12_L_def2_TZVPP_VACUUM_Single_Point = "MN12-L/def2-TZVPP/VACUUM Single Point" - MN12_L_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - MN12_L_def2_TZVPP_VACUUM_Unknown = "MN12-L/def2-TZVPP/VACUUM Unknown" - MN12_L_def2_TZVP_PCM_Force = "MN12-L/def2-TZVP/PCM Force" - MN12_L_def2_TZVP_PCM_Frequency_Analysis = "MN12-L/def2-TZVP/PCM Frequency Analysis" - MN12_L_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVP_PCM_Geometry_Optimization = ( - "MN12-L/def2-TZVP/PCM Geometry Optimization" - ) - MN12_L_def2_TZVP_PCM_Single_Point = "MN12-L/def2-TZVP/PCM Single Point" - MN12_L_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVP/PCM Transition State Geometry Optimization" - ) - MN12_L_def2_TZVP_PCM_Unknown = "MN12-L/def2-TZVP/PCM Unknown" - MN12_L_def2_TZVP_SMD_Force = "MN12-L/def2-TZVP/SMD Force" - MN12_L_def2_TZVP_SMD_Frequency_Analysis = "MN12-L/def2-TZVP/SMD Frequency Analysis" - MN12_L_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVP_SMD_Geometry_Optimization = ( - "MN12-L/def2-TZVP/SMD Geometry Optimization" - ) - MN12_L_def2_TZVP_SMD_Single_Point = "MN12-L/def2-TZVP/SMD Single Point" - MN12_L_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVP/SMD Transition State Geometry Optimization" - ) - MN12_L_def2_TZVP_SMD_Unknown = "MN12-L/def2-TZVP/SMD Unknown" - MN12_L_def2_TZVP_VACUUM_Force = "MN12-L/def2-TZVP/VACUUM Force" - MN12_L_def2_TZVP_VACUUM_Frequency_Analysis = ( - "MN12-L/def2-TZVP/VACUUM Frequency Analysis" - ) - MN12_L_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "MN12-L/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - MN12_L_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVP_VACUUM_Geometry_Optimization = ( - "MN12-L/def2-TZVP/VACUUM Geometry Optimization" - ) - MN12_L_def2_TZVP_VACUUM_Single_Point = "MN12-L/def2-TZVP/VACUUM Single Point" - MN12_L_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "MN12-L/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - MN12_L_def2_TZVP_VACUUM_Unknown = "MN12-L/def2-TZVP/VACUUM Unknown" - PBE_6_31g_d_PCM_Force = "PBE/6-31g*/PCM Force" - PBE_6_31g_d_PCM_Frequency_Analysis = "PBE/6-31g*/PCM Frequency Analysis" - PBE_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - PBE_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - ) - PBE_6_31g_d_PCM_Geometry_Optimization = "PBE/6-31g*/PCM Geometry Optimization" - PBE_6_31g_d_PCM_Single_Point = "PBE/6-31g*/PCM Single Point" - PBE_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "PBE/6-31g*/PCM Transition State Geometry Optimization" - ) - PBE_6_31g_d_PCM_Unknown = "PBE/6-31g*/PCM Unknown" - PBE_6_31g_d_SMD_Force = "PBE/6-31g*/SMD Force" - PBE_6_31g_d_SMD_Frequency_Analysis = "PBE/6-31g*/SMD Frequency Analysis" - PBE_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "PBE/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - PBE_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - ) - PBE_6_31g_d_SMD_Geometry_Optimization = "PBE/6-31g*/SMD Geometry Optimization" - PBE_6_31g_d_SMD_Single_Point = "PBE/6-31g*/SMD Single Point" - PBE_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "PBE/6-31g*/SMD Transition State Geometry Optimization" - ) - PBE_6_31g_d_SMD_Unknown = "PBE/6-31g*/SMD Unknown" - PBE_6_31g_d_VACUUM_Force = "PBE/6-31g*/VACUUM Force" - PBE_6_31g_d_VACUUM_Frequency_Analysis = "PBE/6-31g*/VACUUM Frequency Analysis" - PBE_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - PBE_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - ) - PBE_6_31g_d_VACUUM_Geometry_Optimization = "PBE/6-31g*/VACUUM Geometry Optimization" - PBE_6_31g_d_VACUUM_Single_Point = "PBE/6-31g*/VACUUM Single Point" - PBE_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "PBE/6-31g*/VACUUM Transition State Geometry Optimization" - ) - PBE_6_31g_d_VACUUM_Unknown = "PBE/6-31g*/VACUUM Unknown" - PBE_def2_QZVPD_PCM_Force = "PBE/def2-QZVPD/PCM Force" - PBE_def2_QZVPD_PCM_Frequency_Analysis = "PBE/def2-QZVPD/PCM Frequency Analysis" - PBE_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - PBE_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - ) - PBE_def2_QZVPD_PCM_Geometry_Optimization = ( - "PBE/def2-QZVPD/PCM Geometry Optimization" - ) - PBE_def2_QZVPD_PCM_Single_Point = "PBE/def2-QZVPD/PCM Single Point" - PBE_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "PBE/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - PBE_def2_QZVPD_PCM_Unknown = "PBE/def2-QZVPD/PCM Unknown" - PBE_def2_QZVPD_SMD_Force = "PBE/def2-QZVPD/SMD Force" - PBE_def2_QZVPD_SMD_Frequency_Analysis = "PBE/def2-QZVPD/SMD Frequency Analysis" - PBE_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - PBE_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - ) - PBE_def2_QZVPD_SMD_Geometry_Optimization = ( - "PBE/def2-QZVPD/SMD Geometry Optimization" - ) - PBE_def2_QZVPD_SMD_Single_Point = "PBE/def2-QZVPD/SMD Single Point" - PBE_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "PBE/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - PBE_def2_QZVPD_SMD_Unknown = "PBE/def2-QZVPD/SMD Unknown" - PBE_def2_QZVPD_VACUUM_Force = "PBE/def2-QZVPD/VACUUM Force" - PBE_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "PBE/def2-QZVPD/VACUUM Frequency Analysis" - ) - PBE_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - PBE_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "PBE/def2-QZVPD/VACUUM Geometry Optimization" - ) - PBE_def2_QZVPD_VACUUM_Single_Point = "PBE/def2-QZVPD/VACUUM Single Point" - PBE_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "PBE/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - PBE_def2_QZVPD_VACUUM_Unknown = "PBE/def2-QZVPD/VACUUM Unknown" - PBE_def2_QZVPPD_PCM_Force = "PBE/def2-QZVPPD/PCM Force" - PBE_def2_QZVPPD_PCM_Frequency_Analysis = "PBE/def2-QZVPPD/PCM Frequency Analysis" - PBE_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - PBE_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_QZVPPD_PCM_Geometry_Optimization = ( - "PBE/def2-QZVPPD/PCM Geometry Optimization" - ) - PBE_def2_QZVPPD_PCM_Single_Point = "PBE/def2-QZVPPD/PCM Single Point" - PBE_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "PBE/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - PBE_def2_QZVPPD_PCM_Unknown = "PBE/def2-QZVPPD/PCM Unknown" - PBE_def2_QZVPPD_SMD_Force = "PBE/def2-QZVPPD/SMD Force" - PBE_def2_QZVPPD_SMD_Frequency_Analysis = "PBE/def2-QZVPPD/SMD Frequency Analysis" - PBE_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - PBE_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - PBE_def2_QZVPPD_SMD_Geometry_Optimization = ( - "PBE/def2-QZVPPD/SMD Geometry Optimization" - ) - PBE_def2_QZVPPD_SMD_Single_Point = "PBE/def2-QZVPPD/SMD Single Point" - PBE_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "PBE/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - PBE_def2_QZVPPD_SMD_Unknown = "PBE/def2-QZVPPD/SMD Unknown" - PBE_def2_QZVPPD_VACUUM_Force = "PBE/def2-QZVPPD/VACUUM Force" - PBE_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "PBE/def2-QZVPPD/VACUUM Frequency Analysis" - ) - PBE_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - PBE_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "PBE/def2-QZVPPD/VACUUM Geometry Optimization" - ) - PBE_def2_QZVPPD_VACUUM_Single_Point = "PBE/def2-QZVPPD/VACUUM Single Point" - PBE_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "PBE/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - PBE_def2_QZVPPD_VACUUM_Unknown = "PBE/def2-QZVPPD/VACUUM Unknown" - PBE_def2_SVPD_PCM_Force = "PBE/def2-SVPD/PCM Force" - PBE_def2_SVPD_PCM_Frequency_Analysis = "PBE/def2-SVPD/PCM Frequency Analysis" - PBE_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - PBE_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - ) - PBE_def2_SVPD_PCM_Geometry_Optimization = "PBE/def2-SVPD/PCM Geometry Optimization" - PBE_def2_SVPD_PCM_Single_Point = "PBE/def2-SVPD/PCM Single Point" - PBE_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "PBE/def2-SVPD/PCM Transition State Geometry Optimization" - ) - PBE_def2_SVPD_PCM_Unknown = "PBE/def2-SVPD/PCM Unknown" - PBE_def2_SVPD_SMD_Force = "PBE/def2-SVPD/SMD Force" - PBE_def2_SVPD_SMD_Frequency_Analysis = "PBE/def2-SVPD/SMD Frequency Analysis" - PBE_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - PBE_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - ) - PBE_def2_SVPD_SMD_Geometry_Optimization = "PBE/def2-SVPD/SMD Geometry Optimization" - PBE_def2_SVPD_SMD_Single_Point = "PBE/def2-SVPD/SMD Single Point" - PBE_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "PBE/def2-SVPD/SMD Transition State Geometry Optimization" - ) - PBE_def2_SVPD_SMD_Unknown = "PBE/def2-SVPD/SMD Unknown" - PBE_def2_SVPD_VACUUM_Force = "PBE/def2-SVPD/VACUUM Force" - PBE_def2_SVPD_VACUUM_Frequency_Analysis = "PBE/def2-SVPD/VACUUM Frequency Analysis" - PBE_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - PBE_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_SVPD_VACUUM_Geometry_Optimization = ( - "PBE/def2-SVPD/VACUUM Geometry Optimization" - ) - PBE_def2_SVPD_VACUUM_Single_Point = "PBE/def2-SVPD/VACUUM Single Point" - PBE_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "PBE/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - PBE_def2_SVPD_VACUUM_Unknown = "PBE/def2-SVPD/VACUUM Unknown" - PBE_def2_TZVPD_PCM_Force = "PBE/def2-TZVPD/PCM Force" - PBE_def2_TZVPD_PCM_Frequency_Analysis = "PBE/def2-TZVPD/PCM Frequency Analysis" - PBE_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - ) - PBE_def2_TZVPD_PCM_Geometry_Optimization = ( - "PBE/def2-TZVPD/PCM Geometry Optimization" - ) - PBE_def2_TZVPD_PCM_Single_Point = "PBE/def2-TZVPD/PCM Single Point" - PBE_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - PBE_def2_TZVPD_PCM_Unknown = "PBE/def2-TZVPD/PCM Unknown" - PBE_def2_TZVPD_SMD_Force = "PBE/def2-TZVPD/SMD Force" - PBE_def2_TZVPD_SMD_Frequency_Analysis = "PBE/def2-TZVPD/SMD Frequency Analysis" - PBE_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - ) - PBE_def2_TZVPD_SMD_Geometry_Optimization = ( - "PBE/def2-TZVPD/SMD Geometry Optimization" - ) - PBE_def2_TZVPD_SMD_Single_Point = "PBE/def2-TZVPD/SMD Single Point" - PBE_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - PBE_def2_TZVPD_SMD_Unknown = "PBE/def2-TZVPD/SMD Unknown" - PBE_def2_TZVPD_VACUUM_Force = "PBE/def2-TZVPD/VACUUM Force" - PBE_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "PBE/def2-TZVPD/VACUUM Frequency Analysis" - ) - PBE_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "PBE/def2-TZVPD/VACUUM Geometry Optimization" - ) - PBE_def2_TZVPD_VACUUM_Single_Point = "PBE/def2-TZVPD/VACUUM Single Point" - PBE_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - PBE_def2_TZVPD_VACUUM_Unknown = "PBE/def2-TZVPD/VACUUM Unknown" - PBE_def2_TZVPPD_PCM_Force = "PBE/def2-TZVPPD/PCM Force" - PBE_def2_TZVPPD_PCM_Frequency_Analysis = "PBE/def2-TZVPPD/PCM Frequency Analysis" - PBE_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPPD_PCM_Geometry_Optimization = ( - "PBE/def2-TZVPPD/PCM Geometry Optimization" - ) - PBE_def2_TZVPPD_PCM_Single_Point = "PBE/def2-TZVPPD/PCM Single Point" - PBE_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - PBE_def2_TZVPPD_PCM_Unknown = "PBE/def2-TZVPPD/PCM Unknown" - PBE_def2_TZVPPD_SMD_Force = "PBE/def2-TZVPPD/SMD Force" - PBE_def2_TZVPPD_SMD_Frequency_Analysis = "PBE/def2-TZVPPD/SMD Frequency Analysis" - PBE_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPPD_SMD_Geometry_Optimization = ( - "PBE/def2-TZVPPD/SMD Geometry Optimization" - ) - PBE_def2_TZVPPD_SMD_Single_Point = "PBE/def2-TZVPPD/SMD Single Point" - PBE_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - PBE_def2_TZVPPD_SMD_Unknown = "PBE/def2-TZVPPD/SMD Unknown" - PBE_def2_TZVPPD_VACUUM_Force = "PBE/def2-TZVPPD/VACUUM Force" - PBE_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "PBE/def2-TZVPPD/VACUUM Frequency Analysis" - ) - PBE_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "PBE/def2-TZVPPD/VACUUM Geometry Optimization" - ) - PBE_def2_TZVPPD_VACUUM_Single_Point = "PBE/def2-TZVPPD/VACUUM Single Point" - PBE_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - PBE_def2_TZVPPD_VACUUM_Unknown = "PBE/def2-TZVPPD/VACUUM Unknown" - PBE_def2_TZVPP_PCM_Force = "PBE/def2-TZVPP/PCM Force" - PBE_def2_TZVPP_PCM_Frequency_Analysis = "PBE/def2-TZVPP/PCM Frequency Analysis" - PBE_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - ) - PBE_def2_TZVPP_PCM_Geometry_Optimization = ( - "PBE/def2-TZVPP/PCM Geometry Optimization" - ) - PBE_def2_TZVPP_PCM_Single_Point = "PBE/def2-TZVPP/PCM Single Point" - PBE_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - PBE_def2_TZVPP_PCM_Unknown = "PBE/def2-TZVPP/PCM Unknown" - PBE_def2_TZVPP_SMD_Force = "PBE/def2-TZVPP/SMD Force" - PBE_def2_TZVPP_SMD_Frequency_Analysis = "PBE/def2-TZVPP/SMD Frequency Analysis" - PBE_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - ) - PBE_def2_TZVPP_SMD_Geometry_Optimization = ( - "PBE/def2-TZVPP/SMD Geometry Optimization" - ) - PBE_def2_TZVPP_SMD_Single_Point = "PBE/def2-TZVPP/SMD Single Point" - PBE_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - PBE_def2_TZVPP_SMD_Unknown = "PBE/def2-TZVPP/SMD Unknown" - PBE_def2_TZVPP_VACUUM_Force = "PBE/def2-TZVPP/VACUUM Force" - PBE_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "PBE/def2-TZVPP/VACUUM Frequency Analysis" - ) - PBE_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "PBE/def2-TZVPP/VACUUM Geometry Optimization" - ) - PBE_def2_TZVPP_VACUUM_Single_Point = "PBE/def2-TZVPP/VACUUM Single Point" - PBE_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - PBE_def2_TZVPP_VACUUM_Unknown = "PBE/def2-TZVPP/VACUUM Unknown" - PBE_def2_TZVP_PCM_Force = "PBE/def2-TZVP/PCM Force" - PBE_def2_TZVP_PCM_Frequency_Analysis = "PBE/def2-TZVP/PCM Frequency Analysis" - PBE_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - ) - PBE_def2_TZVP_PCM_Geometry_Optimization = "PBE/def2-TZVP/PCM Geometry Optimization" - PBE_def2_TZVP_PCM_Single_Point = "PBE/def2-TZVP/PCM Single Point" - PBE_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVP/PCM Transition State Geometry Optimization" - ) - PBE_def2_TZVP_PCM_Unknown = "PBE/def2-TZVP/PCM Unknown" - PBE_def2_TZVP_SMD_Force = "PBE/def2-TZVP/SMD Force" - PBE_def2_TZVP_SMD_Frequency_Analysis = "PBE/def2-TZVP/SMD Frequency Analysis" - PBE_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - ) - PBE_def2_TZVP_SMD_Geometry_Optimization = "PBE/def2-TZVP/SMD Geometry Optimization" - PBE_def2_TZVP_SMD_Single_Point = "PBE/def2-TZVP/SMD Single Point" - PBE_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVP/SMD Transition State Geometry Optimization" - ) - PBE_def2_TZVP_SMD_Unknown = "PBE/def2-TZVP/SMD Unknown" - PBE_def2_TZVP_VACUUM_Force = "PBE/def2-TZVP/VACUUM Force" - PBE_def2_TZVP_VACUUM_Frequency_Analysis = "PBE/def2-TZVP/VACUUM Frequency Analysis" - PBE_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "PBE/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - PBE_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVP_VACUUM_Geometry_Optimization = ( - "PBE/def2-TZVP/VACUUM Geometry Optimization" - ) - PBE_def2_TZVP_VACUUM_Single_Point = "PBE/def2-TZVP/VACUUM Single Point" - PBE_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "PBE/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - PBE_def2_TZVP_VACUUM_Unknown = "PBE/def2-TZVP/VACUUM Unknown" - wB97M_V_6_31g_d_PCM_Force = "wB97M-V/6-31g*/PCM Force" - wB97M_V_6_31g_d_PCM_Frequency_Analysis = "wB97M-V/6-31g*/PCM Frequency Analysis" - wB97M_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - wB97M_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "wB97M-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - ) - wB97M_V_6_31g_d_PCM_Geometry_Optimization = ( - "wB97M-V/6-31g*/PCM Geometry Optimization" - ) - wB97M_V_6_31g_d_PCM_Single_Point = "wB97M-V/6-31g*/PCM Single Point" - wB97M_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "wB97M-V/6-31g*/PCM Transition State Geometry Optimization" - ) - wB97M_V_6_31g_d_PCM_Unknown = "wB97M-V/6-31g*/PCM Unknown" - wB97M_V_6_31g_d_SMD_Force = "wB97M-V/6-31g*/SMD Force" - wB97M_V_6_31g_d_SMD_Frequency_Analysis = "wB97M-V/6-31g*/SMD Frequency Analysis" - wB97M_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - wB97M_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "wB97M-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - ) - wB97M_V_6_31g_d_SMD_Geometry_Optimization = ( - "wB97M-V/6-31g*/SMD Geometry Optimization" - ) - wB97M_V_6_31g_d_SMD_Single_Point = "wB97M-V/6-31g*/SMD Single Point" - wB97M_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "wB97M-V/6-31g*/SMD Transition State Geometry Optimization" - ) - wB97M_V_6_31g_d_SMD_Unknown = "wB97M-V/6-31g*/SMD Unknown" - wB97M_V_6_31g_d_VACUUM_Force = "wB97M-V/6-31g*/VACUUM Force" - wB97M_V_6_31g_d_VACUUM_Frequency_Analysis = ( - "wB97M-V/6-31g*/VACUUM Frequency Analysis" - ) - wB97M_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97M_V_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_6_31g_d_VACUUM_Geometry_Optimization = ( - "wB97M-V/6-31g*/VACUUM Geometry Optimization" - ) - wB97M_V_6_31g_d_VACUUM_Single_Point = "wB97M-V/6-31g*/VACUUM Single Point" - wB97M_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97M-V/6-31g*/VACUUM Transition State Geometry Optimization" - ) - wB97M_V_6_31g_d_VACUUM_Unknown = "wB97M-V/6-31g*/VACUUM Unknown" - wB97M_V_def2_QZVPD_PCM_Force = "wB97M-V/def2-QZVPD/PCM Force" - wB97M_V_def2_QZVPD_PCM_Frequency_Analysis = ( - "wB97M-V/def2-QZVPD/PCM Frequency Analysis" - ) - wB97M_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPD_PCM_Geometry_Optimization = ( - "wB97M-V/def2-QZVPD/PCM Geometry Optimization" - ) - wB97M_V_def2_QZVPD_PCM_Single_Point = "wB97M-V/def2-QZVPD/PCM Single Point" - wB97M_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - wB97M_V_def2_QZVPD_PCM_Unknown = "wB97M-V/def2-QZVPD/PCM Unknown" - wB97M_V_def2_QZVPD_SMD_Force = "wB97M-V/def2-QZVPD/SMD Force" - wB97M_V_def2_QZVPD_SMD_Frequency_Analysis = ( - "wB97M-V/def2-QZVPD/SMD Frequency Analysis" - ) - wB97M_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPD_SMD_Geometry_Optimization = ( - "wB97M-V/def2-QZVPD/SMD Geometry Optimization" - ) - wB97M_V_def2_QZVPD_SMD_Single_Point = "wB97M-V/def2-QZVPD/SMD Single Point" - wB97M_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - wB97M_V_def2_QZVPD_SMD_Unknown = "wB97M-V/def2-QZVPD/SMD Unknown" - wB97M_V_def2_QZVPD_VACUUM_Force = "wB97M-V/def2-QZVPD/VACUUM Force" - wB97M_V_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "wB97M-V/def2-QZVPD/VACUUM Frequency Analysis" - ) - wB97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "wB97M-V/def2-QZVPD/VACUUM Geometry Optimization" - ) - wB97M_V_def2_QZVPD_VACUUM_Single_Point = "wB97M-V/def2-QZVPD/VACUUM Single Point" - wB97M_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - wB97M_V_def2_QZVPD_VACUUM_Unknown = "wB97M-V/def2-QZVPD/VACUUM Unknown" - wB97M_V_def2_QZVPPD_PCM_Force = "wB97M-V/def2-QZVPPD/PCM Force" - wB97M_V_def2_QZVPPD_PCM_Frequency_Analysis = ( - "wB97M-V/def2-QZVPPD/PCM Frequency Analysis" - ) - wB97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPPD_PCM_Geometry_Optimization = ( - "wB97M-V/def2-QZVPPD/PCM Geometry Optimization" - ) - wB97M_V_def2_QZVPPD_PCM_Single_Point = "wB97M-V/def2-QZVPPD/PCM Single Point" - wB97M_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - wB97M_V_def2_QZVPPD_PCM_Unknown = "wB97M-V/def2-QZVPPD/PCM Unknown" - wB97M_V_def2_QZVPPD_SMD_Force = "wB97M-V/def2-QZVPPD/SMD Force" - wB97M_V_def2_QZVPPD_SMD_Frequency_Analysis = ( - "wB97M-V/def2-QZVPPD/SMD Frequency Analysis" - ) - wB97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPPD_SMD_Geometry_Optimization = ( - "wB97M-V/def2-QZVPPD/SMD Geometry Optimization" - ) - wB97M_V_def2_QZVPPD_SMD_Single_Point = "wB97M-V/def2-QZVPPD/SMD Single Point" - wB97M_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - wB97M_V_def2_QZVPPD_SMD_Unknown = "wB97M-V/def2-QZVPPD/SMD Unknown" - wB97M_V_def2_QZVPPD_VACUUM_Force = "wB97M-V/def2-QZVPPD/VACUUM Force" - wB97M_V_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "wB97M-V/def2-QZVPPD/VACUUM Frequency Analysis" - ) - wB97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "wB97M-V/def2-QZVPPD/VACUUM Geometry Optimization" - ) - wB97M_V_def2_QZVPPD_VACUUM_Single_Point = "wB97M-V/def2-QZVPPD/VACUUM Single Point" - wB97M_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - wB97M_V_def2_QZVPPD_VACUUM_Unknown = "wB97M-V/def2-QZVPPD/VACUUM Unknown" - wB97M_V_def2_SVPD_PCM_Force = "wB97M-V/def2-SVPD/PCM Force" - wB97M_V_def2_SVPD_PCM_Frequency_Analysis = ( - "wB97M-V/def2-SVPD/PCM Frequency Analysis" - ) - wB97M_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_SVPD_PCM_Geometry_Optimization = ( - "wB97M-V/def2-SVPD/PCM Geometry Optimization" - ) - wB97M_V_def2_SVPD_PCM_Single_Point = "wB97M-V/def2-SVPD/PCM Single Point" - wB97M_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-SVPD/PCM Transition State Geometry Optimization" - ) - wB97M_V_def2_SVPD_PCM_Unknown = "wB97M-V/def2-SVPD/PCM Unknown" - wB97M_V_def2_SVPD_SMD_Force = "wB97M-V/def2-SVPD/SMD Force" - wB97M_V_def2_SVPD_SMD_Frequency_Analysis = ( - "wB97M-V/def2-SVPD/SMD Frequency Analysis" - ) - wB97M_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_SVPD_SMD_Geometry_Optimization = ( - "wB97M-V/def2-SVPD/SMD Geometry Optimization" - ) - wB97M_V_def2_SVPD_SMD_Single_Point = "wB97M-V/def2-SVPD/SMD Single Point" - wB97M_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-SVPD/SMD Transition State Geometry Optimization" - ) - wB97M_V_def2_SVPD_SMD_Unknown = "wB97M-V/def2-SVPD/SMD Unknown" - wB97M_V_def2_SVPD_VACUUM_Force = "wB97M-V/def2-SVPD/VACUUM Force" - wB97M_V_def2_SVPD_VACUUM_Frequency_Analysis = ( - "wB97M-V/def2-SVPD/VACUUM Frequency Analysis" - ) - wB97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_SVPD_VACUUM_Geometry_Optimization = ( - "wB97M-V/def2-SVPD/VACUUM Geometry Optimization" - ) - wB97M_V_def2_SVPD_VACUUM_Single_Point = "wB97M-V/def2-SVPD/VACUUM Single Point" - wB97M_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - wB97M_V_def2_SVPD_VACUUM_Unknown = "wB97M-V/def2-SVPD/VACUUM Unknown" - wB97M_V_def2_TZVPD_PCM_Force = "wB97M-V/def2-TZVPD/PCM Force" - wB97M_V_def2_TZVPD_PCM_Frequency_Analysis = ( - "wB97M-V/def2-TZVPD/PCM Frequency Analysis" - ) - wB97M_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPD_PCM_Geometry_Optimization = ( - "wB97M-V/def2-TZVPD/PCM Geometry Optimization" - ) - wB97M_V_def2_TZVPD_PCM_Single_Point = "wB97M-V/def2-TZVPD/PCM Single Point" - wB97M_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVPD_PCM_Unknown = "wB97M-V/def2-TZVPD/PCM Unknown" - wB97M_V_def2_TZVPD_SMD_Force = "wB97M-V/def2-TZVPD/SMD Force" - wB97M_V_def2_TZVPD_SMD_Frequency_Analysis = ( - "wB97M-V/def2-TZVPD/SMD Frequency Analysis" - ) - wB97M_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPD_SMD_Geometry_Optimization = ( - "wB97M-V/def2-TZVPD/SMD Geometry Optimization" - ) - wB97M_V_def2_TZVPD_SMD_Single_Point = "wB97M-V/def2-TZVPD/SMD Single Point" - wB97M_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVPD_SMD_Unknown = "wB97M-V/def2-TZVPD/SMD Unknown" - wB97M_V_def2_TZVPD_VACUUM_Force = "wB97M-V/def2-TZVPD/VACUUM Force" - wB97M_V_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "wB97M-V/def2-TZVPD/VACUUM Frequency Analysis" - ) - wB97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "wB97M-V/def2-TZVPD/VACUUM Geometry Optimization" - ) - wB97M_V_def2_TZVPD_VACUUM_Single_Point = "wB97M-V/def2-TZVPD/VACUUM Single Point" - wB97M_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVPD_VACUUM_Unknown = "wB97M-V/def2-TZVPD/VACUUM Unknown" - wB97M_V_def2_TZVPPD_PCM_Force = "wB97M-V/def2-TZVPPD/PCM Force" - wB97M_V_def2_TZVPPD_PCM_Frequency_Analysis = ( - "wB97M-V/def2-TZVPPD/PCM Frequency Analysis" - ) - wB97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPPD_PCM_Geometry_Optimization = ( - "wB97M-V/def2-TZVPPD/PCM Geometry Optimization" - ) - wB97M_V_def2_TZVPPD_PCM_Single_Point = "wB97M-V/def2-TZVPPD/PCM Single Point" - wB97M_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVPPD_PCM_Unknown = "wB97M-V/def2-TZVPPD/PCM Unknown" - wB97M_V_def2_TZVPPD_SMD_Force = "wB97M-V/def2-TZVPPD/SMD Force" - wB97M_V_def2_TZVPPD_SMD_Frequency_Analysis = ( - "wB97M-V/def2-TZVPPD/SMD Frequency Analysis" - ) - wB97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPPD_SMD_Geometry_Optimization = ( - "wB97M-V/def2-TZVPPD/SMD Geometry Optimization" - ) - wB97M_V_def2_TZVPPD_SMD_Single_Point = "wB97M-V/def2-TZVPPD/SMD Single Point" - wB97M_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVPPD_SMD_Unknown = "wB97M-V/def2-TZVPPD/SMD Unknown" - wB97M_V_def2_TZVPPD_VACUUM_Force = "wB97M-V/def2-TZVPPD/VACUUM Force" - wB97M_V_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "wB97M-V/def2-TZVPPD/VACUUM Frequency Analysis" - ) - wB97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "wB97M-V/def2-TZVPPD/VACUUM Geometry Optimization" - ) - wB97M_V_def2_TZVPPD_VACUUM_Single_Point = "wB97M-V/def2-TZVPPD/VACUUM Single Point" - wB97M_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVPPD_VACUUM_Unknown = "wB97M-V/def2-TZVPPD/VACUUM Unknown" - wB97M_V_def2_TZVPP_PCM_Force = "wB97M-V/def2-TZVPP/PCM Force" - wB97M_V_def2_TZVPP_PCM_Frequency_Analysis = ( - "wB97M-V/def2-TZVPP/PCM Frequency Analysis" - ) - wB97M_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPP_PCM_Geometry_Optimization = ( - "wB97M-V/def2-TZVPP/PCM Geometry Optimization" - ) - wB97M_V_def2_TZVPP_PCM_Single_Point = "wB97M-V/def2-TZVPP/PCM Single Point" - wB97M_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVPP_PCM_Unknown = "wB97M-V/def2-TZVPP/PCM Unknown" - wB97M_V_def2_TZVPP_SMD_Force = "wB97M-V/def2-TZVPP/SMD Force" - wB97M_V_def2_TZVPP_SMD_Frequency_Analysis = ( - "wB97M-V/def2-TZVPP/SMD Frequency Analysis" - ) - wB97M_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPP_SMD_Geometry_Optimization = ( - "wB97M-V/def2-TZVPP/SMD Geometry Optimization" - ) - wB97M_V_def2_TZVPP_SMD_Single_Point = "wB97M-V/def2-TZVPP/SMD Single Point" - wB97M_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVPP_SMD_Unknown = "wB97M-V/def2-TZVPP/SMD Unknown" - wB97M_V_def2_TZVPP_VACUUM_Force = "wB97M-V/def2-TZVPP/VACUUM Force" - wB97M_V_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "wB97M-V/def2-TZVPP/VACUUM Frequency Analysis" - ) - wB97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "wB97M-V/def2-TZVPP/VACUUM Geometry Optimization" - ) - wB97M_V_def2_TZVPP_VACUUM_Single_Point = "wB97M-V/def2-TZVPP/VACUUM Single Point" - wB97M_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVPP_VACUUM_Unknown = "wB97M-V/def2-TZVPP/VACUUM Unknown" - wB97M_V_def2_TZVP_PCM_Force = "wB97M-V/def2-TZVP/PCM Force" - wB97M_V_def2_TZVP_PCM_Frequency_Analysis = ( - "wB97M-V/def2-TZVP/PCM Frequency Analysis" - ) - wB97M_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVP_PCM_Geometry_Optimization = ( - "wB97M-V/def2-TZVP/PCM Geometry Optimization" - ) - wB97M_V_def2_TZVP_PCM_Single_Point = "wB97M-V/def2-TZVP/PCM Single Point" - wB97M_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVP/PCM Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVP_PCM_Unknown = "wB97M-V/def2-TZVP/PCM Unknown" - wB97M_V_def2_TZVP_SMD_Force = "wB97M-V/def2-TZVP/SMD Force" - wB97M_V_def2_TZVP_SMD_Frequency_Analysis = ( - "wB97M-V/def2-TZVP/SMD Frequency Analysis" - ) - wB97M_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVP_SMD_Geometry_Optimization = ( - "wB97M-V/def2-TZVP/SMD Geometry Optimization" - ) - wB97M_V_def2_TZVP_SMD_Single_Point = "wB97M-V/def2-TZVP/SMD Single Point" - wB97M_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVP/SMD Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVP_SMD_Unknown = "wB97M-V/def2-TZVP/SMD Unknown" - wB97M_V_def2_TZVP_VACUUM_Force = "wB97M-V/def2-TZVP/VACUUM Force" - wB97M_V_def2_TZVP_VACUUM_Frequency_Analysis = ( - "wB97M-V/def2-TZVP/VACUUM Frequency Analysis" - ) - wB97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97M-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVP_VACUUM_Geometry_Optimization = ( - "wB97M-V/def2-TZVP/VACUUM Geometry Optimization" - ) - wB97M_V_def2_TZVP_VACUUM_Single_Point = "wB97M-V/def2-TZVP/VACUUM Single Point" - wB97M_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97M-V/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - wB97M_V_def2_TZVP_VACUUM_Unknown = "wB97M-V/def2-TZVP/VACUUM Unknown" - wB97X_D3_6_31g_d_PCM_Force = "wB97X-D3/6-31g*/PCM Force" - wB97X_D3_6_31g_d_PCM_Frequency_Analysis = "wB97X-D3/6-31g*/PCM Frequency Analysis" - wB97X_D3_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_6_31g_d_PCM_Geometry_Optimization = ( - "wB97X-D3/6-31g*/PCM Geometry Optimization" - ) - wB97X_D3_6_31g_d_PCM_Single_Point = "wB97X-D3/6-31g*/PCM Single Point" - wB97X_D3_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/6-31g*/PCM Transition State Geometry Optimization" - ) - wB97X_D3_6_31g_d_PCM_Unknown = "wB97X-D3/6-31g*/PCM Unknown" - wB97X_D3_6_31g_d_SMD_Force = "wB97X-D3/6-31g*/SMD Force" - wB97X_D3_6_31g_d_SMD_Frequency_Analysis = "wB97X-D3/6-31g*/SMD Frequency Analysis" - wB97X_D3_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D3_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_6_31g_d_SMD_Geometry_Optimization = ( - "wB97X-D3/6-31g*/SMD Geometry Optimization" - ) - wB97X_D3_6_31g_d_SMD_Single_Point = "wB97X-D3/6-31g*/SMD Single Point" - wB97X_D3_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D3/6-31g*/SMD Transition State Geometry Optimization" - ) - wB97X_D3_6_31g_d_SMD_Unknown = "wB97X-D3/6-31g*/SMD Unknown" - wB97X_D3_6_31g_d_VACUUM_Force = "wB97X-D3/6-31g*/VACUUM Force" - wB97X_D3_6_31g_d_VACUUM_Frequency_Analysis = ( - "wB97X-D3/6-31g*/VACUUM Frequency Analysis" - ) - wB97X_D3_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_6_31g_d_VACUUM_Geometry_Optimization = ( - "wB97X-D3/6-31g*/VACUUM Geometry Optimization" - ) - wB97X_D3_6_31g_d_VACUUM_Single_Point = "wB97X-D3/6-31g*/VACUUM Single Point" - wB97X_D3_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/6-31g*/VACUUM Transition State Geometry Optimization" - ) - wB97X_D3_6_31g_d_VACUUM_Unknown = "wB97X-D3/6-31g*/VACUUM Unknown" - wB97X_D3_def2_QZVPD_PCM_Force = "wB97X-D3/def2-QZVPD/PCM Force" - wB97X_D3_def2_QZVPD_PCM_Frequency_Analysis = ( - "wB97X-D3/def2-QZVPD/PCM Frequency Analysis" - ) - wB97X_D3_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPD_PCM_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPD/PCM Geometry Optimization" - ) - wB97X_D3_def2_QZVPD_PCM_Single_Point = "wB97X-D3/def2-QZVPD/PCM Single Point" - wB97X_D3_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - wB97X_D3_def2_QZVPD_PCM_Unknown = "wB97X-D3/def2-QZVPD/PCM Unknown" - wB97X_D3_def2_QZVPD_SMD_Force = "wB97X-D3/def2-QZVPD/SMD Force" - wB97X_D3_def2_QZVPD_SMD_Frequency_Analysis = ( - "wB97X-D3/def2-QZVPD/SMD Frequency Analysis" - ) - wB97X_D3_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPD_SMD_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPD/SMD Geometry Optimization" - ) - wB97X_D3_def2_QZVPD_SMD_Single_Point = "wB97X-D3/def2-QZVPD/SMD Single Point" - wB97X_D3_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - wB97X_D3_def2_QZVPD_SMD_Unknown = "wB97X-D3/def2-QZVPD/SMD Unknown" - wB97X_D3_def2_QZVPD_VACUUM_Force = "wB97X-D3/def2-QZVPD/VACUUM Force" - wB97X_D3_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "wB97X-D3/def2-QZVPD/VACUUM Frequency Analysis" - ) - wB97X_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPD/VACUUM Geometry Optimization" - ) - wB97X_D3_def2_QZVPD_VACUUM_Single_Point = "wB97X-D3/def2-QZVPD/VACUUM Single Point" - wB97X_D3_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_D3_def2_QZVPD_VACUUM_Unknown = "wB97X-D3/def2-QZVPD/VACUUM Unknown" - wB97X_D3_def2_QZVPPD_PCM_Force = "wB97X-D3/def2-QZVPPD/PCM Force" - wB97X_D3_def2_QZVPPD_PCM_Frequency_Analysis = ( - "wB97X-D3/def2-QZVPPD/PCM Frequency Analysis" - ) - wB97X_D3_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPPD_PCM_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPPD/PCM Geometry Optimization" - ) - wB97X_D3_def2_QZVPPD_PCM_Single_Point = "wB97X-D3/def2-QZVPPD/PCM Single Point" - wB97X_D3_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - wB97X_D3_def2_QZVPPD_PCM_Unknown = "wB97X-D3/def2-QZVPPD/PCM Unknown" - wB97X_D3_def2_QZVPPD_SMD_Force = "wB97X-D3/def2-QZVPPD/SMD Force" - wB97X_D3_def2_QZVPPD_SMD_Frequency_Analysis = ( - "wB97X-D3/def2-QZVPPD/SMD Frequency Analysis" - ) - wB97X_D3_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPPD_SMD_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPPD/SMD Geometry Optimization" - ) - wB97X_D3_def2_QZVPPD_SMD_Single_Point = "wB97X-D3/def2-QZVPPD/SMD Single Point" - wB97X_D3_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - wB97X_D3_def2_QZVPPD_SMD_Unknown = "wB97X-D3/def2-QZVPPD/SMD Unknown" - wB97X_D3_def2_QZVPPD_VACUUM_Force = "wB97X-D3/def2-QZVPPD/VACUUM Force" - wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "wB97X-D3/def2-QZVPPD/VACUUM Frequency Analysis" - ) - wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPPD/VACUUM Geometry Optimization" - ) - wB97X_D3_def2_QZVPPD_VACUUM_Single_Point = ( - "wB97X-D3/def2-QZVPPD/VACUUM Single Point" - ) - wB97X_D3_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_D3_def2_QZVPPD_VACUUM_Unknown = "wB97X-D3/def2-QZVPPD/VACUUM Unknown" - wB97X_D3_def2_SVPD_PCM_Force = "wB97X-D3/def2-SVPD/PCM Force" - wB97X_D3_def2_SVPD_PCM_Frequency_Analysis = ( - "wB97X-D3/def2-SVPD/PCM Frequency Analysis" - ) - wB97X_D3_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_SVPD_PCM_Geometry_Optimization = ( - "wB97X-D3/def2-SVPD/PCM Geometry Optimization" - ) - wB97X_D3_def2_SVPD_PCM_Single_Point = "wB97X-D3/def2-SVPD/PCM Single Point" - wB97X_D3_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-SVPD/PCM Transition State Geometry Optimization" - ) - wB97X_D3_def2_SVPD_PCM_Unknown = "wB97X-D3/def2-SVPD/PCM Unknown" - wB97X_D3_def2_SVPD_SMD_Force = "wB97X-D3/def2-SVPD/SMD Force" - wB97X_D3_def2_SVPD_SMD_Frequency_Analysis = ( - "wB97X-D3/def2-SVPD/SMD Frequency Analysis" - ) - wB97X_D3_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_SVPD_SMD_Geometry_Optimization = ( - "wB97X-D3/def2-SVPD/SMD Geometry Optimization" - ) - wB97X_D3_def2_SVPD_SMD_Single_Point = "wB97X-D3/def2-SVPD/SMD Single Point" - wB97X_D3_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-SVPD/SMD Transition State Geometry Optimization" - ) - wB97X_D3_def2_SVPD_SMD_Unknown = "wB97X-D3/def2-SVPD/SMD Unknown" - wB97X_D3_def2_SVPD_VACUUM_Force = "wB97X-D3/def2-SVPD/VACUUM Force" - wB97X_D3_def2_SVPD_VACUUM_Frequency_Analysis = ( - "wB97X-D3/def2-SVPD/VACUUM Frequency Analysis" - ) - wB97X_D3_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_SVPD_VACUUM_Geometry_Optimization = ( - "wB97X-D3/def2-SVPD/VACUUM Geometry Optimization" - ) - wB97X_D3_def2_SVPD_VACUUM_Single_Point = "wB97X-D3/def2-SVPD/VACUUM Single Point" - wB97X_D3_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_D3_def2_SVPD_VACUUM_Unknown = "wB97X-D3/def2-SVPD/VACUUM Unknown" - wB97X_D3_def2_TZVPD_PCM_Force = "wB97X-D3/def2-TZVPD/PCM Force" - wB97X_D3_def2_TZVPD_PCM_Frequency_Analysis = ( - "wB97X-D3/def2-TZVPD/PCM Frequency Analysis" - ) - wB97X_D3_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPD_PCM_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPD/PCM Geometry Optimization" - ) - wB97X_D3_def2_TZVPD_PCM_Single_Point = "wB97X-D3/def2-TZVPD/PCM Single Point" - wB97X_D3_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVPD_PCM_Unknown = "wB97X-D3/def2-TZVPD/PCM Unknown" - wB97X_D3_def2_TZVPD_SMD_Force = "wB97X-D3/def2-TZVPD/SMD Force" - wB97X_D3_def2_TZVPD_SMD_Frequency_Analysis = ( - "wB97X-D3/def2-TZVPD/SMD Frequency Analysis" - ) - wB97X_D3_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPD_SMD_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPD/SMD Geometry Optimization" - ) - wB97X_D3_def2_TZVPD_SMD_Single_Point = "wB97X-D3/def2-TZVPD/SMD Single Point" - wB97X_D3_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVPD_SMD_Unknown = "wB97X-D3/def2-TZVPD/SMD Unknown" - wB97X_D3_def2_TZVPD_VACUUM_Force = "wB97X-D3/def2-TZVPD/VACUUM Force" - wB97X_D3_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "wB97X-D3/def2-TZVPD/VACUUM Frequency Analysis" - ) - wB97X_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPD/VACUUM Geometry Optimization" - ) - wB97X_D3_def2_TZVPD_VACUUM_Single_Point = "wB97X-D3/def2-TZVPD/VACUUM Single Point" - wB97X_D3_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVPD_VACUUM_Unknown = "wB97X-D3/def2-TZVPD/VACUUM Unknown" - wB97X_D3_def2_TZVPPD_PCM_Force = "wB97X-D3/def2-TZVPPD/PCM Force" - wB97X_D3_def2_TZVPPD_PCM_Frequency_Analysis = ( - "wB97X-D3/def2-TZVPPD/PCM Frequency Analysis" - ) - wB97X_D3_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPPD_PCM_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPPD/PCM Geometry Optimization" - ) - wB97X_D3_def2_TZVPPD_PCM_Single_Point = "wB97X-D3/def2-TZVPPD/PCM Single Point" - wB97X_D3_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVPPD_PCM_Unknown = "wB97X-D3/def2-TZVPPD/PCM Unknown" - wB97X_D3_def2_TZVPPD_SMD_Force = "wB97X-D3/def2-TZVPPD/SMD Force" - wB97X_D3_def2_TZVPPD_SMD_Frequency_Analysis = ( - "wB97X-D3/def2-TZVPPD/SMD Frequency Analysis" - ) - wB97X_D3_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPPD_SMD_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPPD/SMD Geometry Optimization" - ) - wB97X_D3_def2_TZVPPD_SMD_Single_Point = "wB97X-D3/def2-TZVPPD/SMD Single Point" - wB97X_D3_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVPPD_SMD_Unknown = "wB97X-D3/def2-TZVPPD/SMD Unknown" - wB97X_D3_def2_TZVPPD_VACUUM_Force = "wB97X-D3/def2-TZVPPD/VACUUM Force" - wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "wB97X-D3/def2-TZVPPD/VACUUM Frequency Analysis" - ) - wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPPD/VACUUM Geometry Optimization" - ) - wB97X_D3_def2_TZVPPD_VACUUM_Single_Point = ( - "wB97X-D3/def2-TZVPPD/VACUUM Single Point" - ) - wB97X_D3_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVPPD_VACUUM_Unknown = "wB97X-D3/def2-TZVPPD/VACUUM Unknown" - wB97X_D3_def2_TZVPP_PCM_Force = "wB97X-D3/def2-TZVPP/PCM Force" - wB97X_D3_def2_TZVPP_PCM_Frequency_Analysis = ( - "wB97X-D3/def2-TZVPP/PCM Frequency Analysis" - ) - wB97X_D3_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPP_PCM_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPP/PCM Geometry Optimization" - ) - wB97X_D3_def2_TZVPP_PCM_Single_Point = "wB97X-D3/def2-TZVPP/PCM Single Point" - wB97X_D3_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVPP_PCM_Unknown = "wB97X-D3/def2-TZVPP/PCM Unknown" - wB97X_D3_def2_TZVPP_SMD_Force = "wB97X-D3/def2-TZVPP/SMD Force" - wB97X_D3_def2_TZVPP_SMD_Frequency_Analysis = ( - "wB97X-D3/def2-TZVPP/SMD Frequency Analysis" - ) - wB97X_D3_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPP_SMD_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPP/SMD Geometry Optimization" - ) - wB97X_D3_def2_TZVPP_SMD_Single_Point = "wB97X-D3/def2-TZVPP/SMD Single Point" - wB97X_D3_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVPP_SMD_Unknown = "wB97X-D3/def2-TZVPP/SMD Unknown" - wB97X_D3_def2_TZVPP_VACUUM_Force = "wB97X-D3/def2-TZVPP/VACUUM Force" - wB97X_D3_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "wB97X-D3/def2-TZVPP/VACUUM Frequency Analysis" - ) - wB97X_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPP/VACUUM Geometry Optimization" - ) - wB97X_D3_def2_TZVPP_VACUUM_Single_Point = "wB97X-D3/def2-TZVPP/VACUUM Single Point" - wB97X_D3_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVPP_VACUUM_Unknown = "wB97X-D3/def2-TZVPP/VACUUM Unknown" - wB97X_D3_def2_TZVP_PCM_Force = "wB97X-D3/def2-TZVP/PCM Force" - wB97X_D3_def2_TZVP_PCM_Frequency_Analysis = ( - "wB97X-D3/def2-TZVP/PCM Frequency Analysis" - ) - wB97X_D3_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVP_PCM_Geometry_Optimization = ( - "wB97X-D3/def2-TZVP/PCM Geometry Optimization" - ) - wB97X_D3_def2_TZVP_PCM_Single_Point = "wB97X-D3/def2-TZVP/PCM Single Point" - wB97X_D3_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVP/PCM Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVP_PCM_Unknown = "wB97X-D3/def2-TZVP/PCM Unknown" - wB97X_D3_def2_TZVP_SMD_Force = "wB97X-D3/def2-TZVP/SMD Force" - wB97X_D3_def2_TZVP_SMD_Frequency_Analysis = ( - "wB97X-D3/def2-TZVP/SMD Frequency Analysis" - ) - wB97X_D3_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVP_SMD_Geometry_Optimization = ( - "wB97X-D3/def2-TZVP/SMD Geometry Optimization" - ) - wB97X_D3_def2_TZVP_SMD_Single_Point = "wB97X-D3/def2-TZVP/SMD Single Point" - wB97X_D3_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVP/SMD Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVP_SMD_Unknown = "wB97X-D3/def2-TZVP/SMD Unknown" - wB97X_D3_def2_TZVP_VACUUM_Force = "wB97X-D3/def2-TZVP/VACUUM Force" - wB97X_D3_def2_TZVP_VACUUM_Frequency_Analysis = ( - "wB97X-D3/def2-TZVP/VACUUM Frequency Analysis" - ) - wB97X_D3_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D3/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D3_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVP_VACUUM_Geometry_Optimization = ( - "wB97X-D3/def2-TZVP/VACUUM Geometry Optimization" - ) - wB97X_D3_def2_TZVP_VACUUM_Single_Point = "wB97X-D3/def2-TZVP/VACUUM Single Point" - wB97X_D3_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D3/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - wB97X_D3_def2_TZVP_VACUUM_Unknown = "wB97X-D3/def2-TZVP/VACUUM Unknown" - wB97X_D_6_31g_d_PCM_Force = "wB97X-D/6-31g*/PCM Force" - wB97X_D_6_31g_d_PCM_Frequency_Analysis = "wB97X-D/6-31g*/PCM Frequency Analysis" - wB97X_D_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "wB97X-D/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - ) - wB97X_D_6_31g_d_PCM_Geometry_Optimization = ( - "wB97X-D/6-31g*/PCM Geometry Optimization" - ) - wB97X_D_6_31g_d_PCM_Single_Point = "wB97X-D/6-31g*/PCM Single Point" - wB97X_D_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D/6-31g*/PCM Transition State Geometry Optimization" - ) - wB97X_D_6_31g_d_PCM_Unknown = "wB97X-D/6-31g*/PCM Unknown" - wB97X_D_6_31g_d_SMD_Force = "wB97X-D/6-31g*/SMD Force" - wB97X_D_6_31g_d_SMD_Frequency_Analysis = "wB97X-D/6-31g*/SMD Frequency Analysis" - wB97X_D_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "wB97X-D/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - ) - wB97X_D_6_31g_d_SMD_Geometry_Optimization = ( - "wB97X-D/6-31g*/SMD Geometry Optimization" - ) - wB97X_D_6_31g_d_SMD_Single_Point = "wB97X-D/6-31g*/SMD Single Point" - wB97X_D_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D/6-31g*/SMD Transition State Geometry Optimization" - ) - wB97X_D_6_31g_d_SMD_Unknown = "wB97X-D/6-31g*/SMD Unknown" - wB97X_D_6_31g_d_VACUUM_Force = "wB97X-D/6-31g*/VACUUM Force" - wB97X_D_6_31g_d_VACUUM_Frequency_Analysis = ( - "wB97X-D/6-31g*/VACUUM Frequency Analysis" - ) - wB97X_D_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_6_31g_d_VACUUM_Geometry_Optimization = ( - "wB97X-D/6-31g*/VACUUM Geometry Optimization" - ) - wB97X_D_6_31g_d_VACUUM_Single_Point = "wB97X-D/6-31g*/VACUUM Single Point" - wB97X_D_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D/6-31g*/VACUUM Transition State Geometry Optimization" - ) - wB97X_D_6_31g_d_VACUUM_Unknown = "wB97X-D/6-31g*/VACUUM Unknown" - wB97X_D_def2_QZVPD_PCM_Force = "wB97X-D/def2-QZVPD/PCM Force" - wB97X_D_def2_QZVPD_PCM_Frequency_Analysis = ( - "wB97X-D/def2-QZVPD/PCM Frequency Analysis" - ) - wB97X_D_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPD_PCM_Geometry_Optimization = ( - "wB97X-D/def2-QZVPD/PCM Geometry Optimization" - ) - wB97X_D_def2_QZVPD_PCM_Single_Point = "wB97X-D/def2-QZVPD/PCM Single Point" - wB97X_D_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - wB97X_D_def2_QZVPD_PCM_Unknown = "wB97X-D/def2-QZVPD/PCM Unknown" - wB97X_D_def2_QZVPD_SMD_Force = "wB97X-D/def2-QZVPD/SMD Force" - wB97X_D_def2_QZVPD_SMD_Frequency_Analysis = ( - "wB97X-D/def2-QZVPD/SMD Frequency Analysis" - ) - wB97X_D_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPD_SMD_Geometry_Optimization = ( - "wB97X-D/def2-QZVPD/SMD Geometry Optimization" - ) - wB97X_D_def2_QZVPD_SMD_Single_Point = "wB97X-D/def2-QZVPD/SMD Single Point" - wB97X_D_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - wB97X_D_def2_QZVPD_SMD_Unknown = "wB97X-D/def2-QZVPD/SMD Unknown" - wB97X_D_def2_QZVPD_VACUUM_Force = "wB97X-D/def2-QZVPD/VACUUM Force" - wB97X_D_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "wB97X-D/def2-QZVPD/VACUUM Frequency Analysis" - ) - wB97X_D_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "wB97X-D/def2-QZVPD/VACUUM Geometry Optimization" - ) - wB97X_D_def2_QZVPD_VACUUM_Single_Point = "wB97X-D/def2-QZVPD/VACUUM Single Point" - wB97X_D_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_D_def2_QZVPD_VACUUM_Unknown = "wB97X-D/def2-QZVPD/VACUUM Unknown" - wB97X_D_def2_QZVPPD_PCM_Force = "wB97X-D/def2-QZVPPD/PCM Force" - wB97X_D_def2_QZVPPD_PCM_Frequency_Analysis = ( - "wB97X-D/def2-QZVPPD/PCM Frequency Analysis" - ) - wB97X_D_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPPD_PCM_Geometry_Optimization = ( - "wB97X-D/def2-QZVPPD/PCM Geometry Optimization" - ) - wB97X_D_def2_QZVPPD_PCM_Single_Point = "wB97X-D/def2-QZVPPD/PCM Single Point" - wB97X_D_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - wB97X_D_def2_QZVPPD_PCM_Unknown = "wB97X-D/def2-QZVPPD/PCM Unknown" - wB97X_D_def2_QZVPPD_SMD_Force = "wB97X-D/def2-QZVPPD/SMD Force" - wB97X_D_def2_QZVPPD_SMD_Frequency_Analysis = ( - "wB97X-D/def2-QZVPPD/SMD Frequency Analysis" - ) - wB97X_D_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPPD_SMD_Geometry_Optimization = ( - "wB97X-D/def2-QZVPPD/SMD Geometry Optimization" - ) - wB97X_D_def2_QZVPPD_SMD_Single_Point = "wB97X-D/def2-QZVPPD/SMD Single Point" - wB97X_D_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - wB97X_D_def2_QZVPPD_SMD_Unknown = "wB97X-D/def2-QZVPPD/SMD Unknown" - wB97X_D_def2_QZVPPD_VACUUM_Force = "wB97X-D/def2-QZVPPD/VACUUM Force" - wB97X_D_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "wB97X-D/def2-QZVPPD/VACUUM Frequency Analysis" - ) - wB97X_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "wB97X-D/def2-QZVPPD/VACUUM Geometry Optimization" - ) - wB97X_D_def2_QZVPPD_VACUUM_Single_Point = "wB97X-D/def2-QZVPPD/VACUUM Single Point" - wB97X_D_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_D_def2_QZVPPD_VACUUM_Unknown = "wB97X-D/def2-QZVPPD/VACUUM Unknown" - wB97X_D_def2_SVPD_PCM_Force = "wB97X-D/def2-SVPD/PCM Force" - wB97X_D_def2_SVPD_PCM_Frequency_Analysis = ( - "wB97X-D/def2-SVPD/PCM Frequency Analysis" - ) - wB97X_D_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_SVPD_PCM_Geometry_Optimization = ( - "wB97X-D/def2-SVPD/PCM Geometry Optimization" - ) - wB97X_D_def2_SVPD_PCM_Single_Point = "wB97X-D/def2-SVPD/PCM Single Point" - wB97X_D_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-SVPD/PCM Transition State Geometry Optimization" - ) - wB97X_D_def2_SVPD_PCM_Unknown = "wB97X-D/def2-SVPD/PCM Unknown" - wB97X_D_def2_SVPD_SMD_Force = "wB97X-D/def2-SVPD/SMD Force" - wB97X_D_def2_SVPD_SMD_Frequency_Analysis = ( - "wB97X-D/def2-SVPD/SMD Frequency Analysis" - ) - wB97X_D_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_SVPD_SMD_Geometry_Optimization = ( - "wB97X-D/def2-SVPD/SMD Geometry Optimization" - ) - wB97X_D_def2_SVPD_SMD_Single_Point = "wB97X-D/def2-SVPD/SMD Single Point" - wB97X_D_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-SVPD/SMD Transition State Geometry Optimization" - ) - wB97X_D_def2_SVPD_SMD_Unknown = "wB97X-D/def2-SVPD/SMD Unknown" - wB97X_D_def2_SVPD_VACUUM_Force = "wB97X-D/def2-SVPD/VACUUM Force" - wB97X_D_def2_SVPD_VACUUM_Frequency_Analysis = ( - "wB97X-D/def2-SVPD/VACUUM Frequency Analysis" - ) - wB97X_D_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_SVPD_VACUUM_Geometry_Optimization = ( - "wB97X-D/def2-SVPD/VACUUM Geometry Optimization" - ) - wB97X_D_def2_SVPD_VACUUM_Single_Point = "wB97X-D/def2-SVPD/VACUUM Single Point" - wB97X_D_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_D_def2_SVPD_VACUUM_Unknown = "wB97X-D/def2-SVPD/VACUUM Unknown" - wB97X_D_def2_TZVPD_PCM_Force = "wB97X-D/def2-TZVPD/PCM Force" - wB97X_D_def2_TZVPD_PCM_Frequency_Analysis = ( - "wB97X-D/def2-TZVPD/PCM Frequency Analysis" - ) - wB97X_D_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPD_PCM_Geometry_Optimization = ( - "wB97X-D/def2-TZVPD/PCM Geometry Optimization" - ) - wB97X_D_def2_TZVPD_PCM_Single_Point = "wB97X-D/def2-TZVPD/PCM Single Point" - wB97X_D_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVPD_PCM_Unknown = "wB97X-D/def2-TZVPD/PCM Unknown" - wB97X_D_def2_TZVPD_SMD_Force = "wB97X-D/def2-TZVPD/SMD Force" - wB97X_D_def2_TZVPD_SMD_Frequency_Analysis = ( - "wB97X-D/def2-TZVPD/SMD Frequency Analysis" - ) - wB97X_D_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPD_SMD_Geometry_Optimization = ( - "wB97X-D/def2-TZVPD/SMD Geometry Optimization" - ) - wB97X_D_def2_TZVPD_SMD_Single_Point = "wB97X-D/def2-TZVPD/SMD Single Point" - wB97X_D_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVPD_SMD_Unknown = "wB97X-D/def2-TZVPD/SMD Unknown" - wB97X_D_def2_TZVPD_VACUUM_Force = "wB97X-D/def2-TZVPD/VACUUM Force" - wB97X_D_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "wB97X-D/def2-TZVPD/VACUUM Frequency Analysis" - ) - wB97X_D_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "wB97X-D/def2-TZVPD/VACUUM Geometry Optimization" - ) - wB97X_D_def2_TZVPD_VACUUM_Single_Point = "wB97X-D/def2-TZVPD/VACUUM Single Point" - wB97X_D_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVPD_VACUUM_Unknown = "wB97X-D/def2-TZVPD/VACUUM Unknown" - wB97X_D_def2_TZVPPD_PCM_Force = "wB97X-D/def2-TZVPPD/PCM Force" - wB97X_D_def2_TZVPPD_PCM_Frequency_Analysis = ( - "wB97X-D/def2-TZVPPD/PCM Frequency Analysis" - ) - wB97X_D_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPPD_PCM_Geometry_Optimization = ( - "wB97X-D/def2-TZVPPD/PCM Geometry Optimization" - ) - wB97X_D_def2_TZVPPD_PCM_Single_Point = "wB97X-D/def2-TZVPPD/PCM Single Point" - wB97X_D_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVPPD_PCM_Unknown = "wB97X-D/def2-TZVPPD/PCM Unknown" - wB97X_D_def2_TZVPPD_SMD_Force = "wB97X-D/def2-TZVPPD/SMD Force" - wB97X_D_def2_TZVPPD_SMD_Frequency_Analysis = ( - "wB97X-D/def2-TZVPPD/SMD Frequency Analysis" - ) - wB97X_D_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPPD_SMD_Geometry_Optimization = ( - "wB97X-D/def2-TZVPPD/SMD Geometry Optimization" - ) - wB97X_D_def2_TZVPPD_SMD_Single_Point = "wB97X-D/def2-TZVPPD/SMD Single Point" - wB97X_D_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVPPD_SMD_Unknown = "wB97X-D/def2-TZVPPD/SMD Unknown" - wB97X_D_def2_TZVPPD_VACUUM_Force = "wB97X-D/def2-TZVPPD/VACUUM Force" - wB97X_D_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "wB97X-D/def2-TZVPPD/VACUUM Frequency Analysis" - ) - wB97X_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "wB97X-D/def2-TZVPPD/VACUUM Geometry Optimization" - ) - wB97X_D_def2_TZVPPD_VACUUM_Single_Point = "wB97X-D/def2-TZVPPD/VACUUM Single Point" - wB97X_D_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVPPD_VACUUM_Unknown = "wB97X-D/def2-TZVPPD/VACUUM Unknown" - wB97X_D_def2_TZVPP_PCM_Force = "wB97X-D/def2-TZVPP/PCM Force" - wB97X_D_def2_TZVPP_PCM_Frequency_Analysis = ( - "wB97X-D/def2-TZVPP/PCM Frequency Analysis" - ) - wB97X_D_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPP_PCM_Geometry_Optimization = ( - "wB97X-D/def2-TZVPP/PCM Geometry Optimization" - ) - wB97X_D_def2_TZVPP_PCM_Single_Point = "wB97X-D/def2-TZVPP/PCM Single Point" - wB97X_D_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVPP_PCM_Unknown = "wB97X-D/def2-TZVPP/PCM Unknown" - wB97X_D_def2_TZVPP_SMD_Force = "wB97X-D/def2-TZVPP/SMD Force" - wB97X_D_def2_TZVPP_SMD_Frequency_Analysis = ( - "wB97X-D/def2-TZVPP/SMD Frequency Analysis" - ) - wB97X_D_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPP_SMD_Geometry_Optimization = ( - "wB97X-D/def2-TZVPP/SMD Geometry Optimization" - ) - wB97X_D_def2_TZVPP_SMD_Single_Point = "wB97X-D/def2-TZVPP/SMD Single Point" - wB97X_D_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVPP_SMD_Unknown = "wB97X-D/def2-TZVPP/SMD Unknown" - wB97X_D_def2_TZVPP_VACUUM_Force = "wB97X-D/def2-TZVPP/VACUUM Force" - wB97X_D_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "wB97X-D/def2-TZVPP/VACUUM Frequency Analysis" - ) - wB97X_D_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "wB97X-D/def2-TZVPP/VACUUM Geometry Optimization" - ) - wB97X_D_def2_TZVPP_VACUUM_Single_Point = "wB97X-D/def2-TZVPP/VACUUM Single Point" - wB97X_D_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVPP_VACUUM_Unknown = "wB97X-D/def2-TZVPP/VACUUM Unknown" - wB97X_D_def2_TZVP_PCM_Force = "wB97X-D/def2-TZVP/PCM Force" - wB97X_D_def2_TZVP_PCM_Frequency_Analysis = ( - "wB97X-D/def2-TZVP/PCM Frequency Analysis" - ) - wB97X_D_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVP_PCM_Geometry_Optimization = ( - "wB97X-D/def2-TZVP/PCM Geometry Optimization" - ) - wB97X_D_def2_TZVP_PCM_Single_Point = "wB97X-D/def2-TZVP/PCM Single Point" - wB97X_D_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVP/PCM Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVP_PCM_Unknown = "wB97X-D/def2-TZVP/PCM Unknown" - wB97X_D_def2_TZVP_SMD_Force = "wB97X-D/def2-TZVP/SMD Force" - wB97X_D_def2_TZVP_SMD_Frequency_Analysis = ( - "wB97X-D/def2-TZVP/SMD Frequency Analysis" - ) - wB97X_D_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVP_SMD_Geometry_Optimization = ( - "wB97X-D/def2-TZVP/SMD Geometry Optimization" - ) - wB97X_D_def2_TZVP_SMD_Single_Point = "wB97X-D/def2-TZVP/SMD Single Point" - wB97X_D_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVP/SMD Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVP_SMD_Unknown = "wB97X-D/def2-TZVP/SMD Unknown" - wB97X_D_def2_TZVP_VACUUM_Force = "wB97X-D/def2-TZVP/VACUUM Force" - wB97X_D_def2_TZVP_VACUUM_Frequency_Analysis = ( - "wB97X-D/def2-TZVP/VACUUM Frequency Analysis" - ) - wB97X_D_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-D/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_D_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVP_VACUUM_Geometry_Optimization = ( - "wB97X-D/def2-TZVP/VACUUM Geometry Optimization" - ) - wB97X_D_def2_TZVP_VACUUM_Single_Point = "wB97X-D/def2-TZVP/VACUUM Single Point" - wB97X_D_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-D/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - wB97X_D_def2_TZVP_VACUUM_Unknown = "wB97X-D/def2-TZVP/VACUUM Unknown" - wB97X_V_6_31g_d_PCM_Force = "wB97X-V/6-31g*/PCM Force" - wB97X_V_6_31g_d_PCM_Frequency_Analysis = "wB97X-V/6-31g*/PCM Frequency Analysis" - wB97X_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/6-31g*/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "wB97X-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - ) - wB97X_V_6_31g_d_PCM_Geometry_Optimization = ( - "wB97X-V/6-31g*/PCM Geometry Optimization" - ) - wB97X_V_6_31g_d_PCM_Single_Point = "wB97X-V/6-31g*/PCM Single Point" - wB97X_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-V/6-31g*/PCM Transition State Geometry Optimization" - ) - wB97X_V_6_31g_d_PCM_Unknown = "wB97X-V/6-31g*/PCM Unknown" - wB97X_V_6_31g_d_SMD_Force = "wB97X-V/6-31g*/SMD Force" - wB97X_V_6_31g_d_SMD_Frequency_Analysis = "wB97X-V/6-31g*/SMD Frequency Analysis" - wB97X_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/6-31g*/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( - "wB97X-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - ) - wB97X_V_6_31g_d_SMD_Geometry_Optimization = ( - "wB97X-V/6-31g*/SMD Geometry Optimization" - ) - wB97X_V_6_31g_d_SMD_Single_Point = "wB97X-V/6-31g*/SMD Single Point" - wB97X_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-V/6-31g*/SMD Transition State Geometry Optimization" - ) - wB97X_V_6_31g_d_SMD_Unknown = "wB97X-V/6-31g*/SMD Unknown" - wB97X_V_6_31g_d_VACUUM_Force = "wB97X-V/6-31g*/VACUUM Force" - wB97X_V_6_31g_d_VACUUM_Frequency_Analysis = ( - "wB97X-V/6-31g*/VACUUM Frequency Analysis" - ) - wB97X_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_V_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_6_31g_d_VACUUM_Geometry_Optimization = ( - "wB97X-V/6-31g*/VACUUM Geometry Optimization" - ) - wB97X_V_6_31g_d_VACUUM_Single_Point = "wB97X-V/6-31g*/VACUUM Single Point" - wB97X_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-V/6-31g*/VACUUM Transition State Geometry Optimization" - ) - wB97X_V_6_31g_d_VACUUM_Unknown = "wB97X-V/6-31g*/VACUUM Unknown" - wB97X_V_def2_QZVPD_PCM_Force = "wB97X-V/def2-QZVPD/PCM Force" - wB97X_V_def2_QZVPD_PCM_Frequency_Analysis = ( - "wB97X-V/def2-QZVPD/PCM Frequency Analysis" - ) - wB97X_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPD_PCM_Geometry_Optimization = ( - "wB97X-V/def2-QZVPD/PCM Geometry Optimization" - ) - wB97X_V_def2_QZVPD_PCM_Single_Point = "wB97X-V/def2-QZVPD/PCM Single Point" - wB97X_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-QZVPD/PCM Transition State Geometry Optimization" - ) - wB97X_V_def2_QZVPD_PCM_Unknown = "wB97X-V/def2-QZVPD/PCM Unknown" - wB97X_V_def2_QZVPD_SMD_Force = "wB97X-V/def2-QZVPD/SMD Force" - wB97X_V_def2_QZVPD_SMD_Frequency_Analysis = ( - "wB97X-V/def2-QZVPD/SMD Frequency Analysis" - ) - wB97X_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPD_SMD_Geometry_Optimization = ( - "wB97X-V/def2-QZVPD/SMD Geometry Optimization" - ) - wB97X_V_def2_QZVPD_SMD_Single_Point = "wB97X-V/def2-QZVPD/SMD Single Point" - wB97X_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-QZVPD/SMD Transition State Geometry Optimization" - ) - wB97X_V_def2_QZVPD_SMD_Unknown = "wB97X-V/def2-QZVPD/SMD Unknown" - wB97X_V_def2_QZVPD_VACUUM_Force = "wB97X-V/def2-QZVPD/VACUUM Force" - wB97X_V_def2_QZVPD_VACUUM_Frequency_Analysis = ( - "wB97X-V/def2-QZVPD/VACUUM Frequency Analysis" - ) - wB97X_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPD_VACUUM_Geometry_Optimization = ( - "wB97X-V/def2-QZVPD/VACUUM Geometry Optimization" - ) - wB97X_V_def2_QZVPD_VACUUM_Single_Point = "wB97X-V/def2-QZVPD/VACUUM Single Point" - wB97X_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_V_def2_QZVPD_VACUUM_Unknown = "wB97X-V/def2-QZVPD/VACUUM Unknown" - wB97X_V_def2_QZVPPD_PCM_Force = "wB97X-V/def2-QZVPPD/PCM Force" - wB97X_V_def2_QZVPPD_PCM_Frequency_Analysis = ( - "wB97X-V/def2-QZVPPD/PCM Frequency Analysis" - ) - wB97X_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPPD_PCM_Geometry_Optimization = ( - "wB97X-V/def2-QZVPPD/PCM Geometry Optimization" - ) - wB97X_V_def2_QZVPPD_PCM_Single_Point = "wB97X-V/def2-QZVPPD/PCM Single Point" - wB97X_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-QZVPPD/PCM Transition State Geometry Optimization" - ) - wB97X_V_def2_QZVPPD_PCM_Unknown = "wB97X-V/def2-QZVPPD/PCM Unknown" - wB97X_V_def2_QZVPPD_SMD_Force = "wB97X-V/def2-QZVPPD/SMD Force" - wB97X_V_def2_QZVPPD_SMD_Frequency_Analysis = ( - "wB97X-V/def2-QZVPPD/SMD Frequency Analysis" - ) - wB97X_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPPD_SMD_Geometry_Optimization = ( - "wB97X-V/def2-QZVPPD/SMD Geometry Optimization" - ) - wB97X_V_def2_QZVPPD_SMD_Single_Point = "wB97X-V/def2-QZVPPD/SMD Single Point" - wB97X_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-QZVPPD/SMD Transition State Geometry Optimization" - ) - wB97X_V_def2_QZVPPD_SMD_Unknown = "wB97X-V/def2-QZVPPD/SMD Unknown" - wB97X_V_def2_QZVPPD_VACUUM_Force = "wB97X-V/def2-QZVPPD/VACUUM Force" - wB97X_V_def2_QZVPPD_VACUUM_Frequency_Analysis = ( - "wB97X-V/def2-QZVPPD/VACUUM Frequency Analysis" - ) - wB97X_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPPD_VACUUM_Geometry_Optimization = ( - "wB97X-V/def2-QZVPPD/VACUUM Geometry Optimization" - ) - wB97X_V_def2_QZVPPD_VACUUM_Single_Point = "wB97X-V/def2-QZVPPD/VACUUM Single Point" - wB97X_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_V_def2_QZVPPD_VACUUM_Unknown = "wB97X-V/def2-QZVPPD/VACUUM Unknown" - wB97X_V_def2_SVPD_PCM_Force = "wB97X-V/def2-SVPD/PCM Force" - wB97X_V_def2_SVPD_PCM_Frequency_Analysis = ( - "wB97X-V/def2-SVPD/PCM Frequency Analysis" - ) - wB97X_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_SVPD_PCM_Geometry_Optimization = ( - "wB97X-V/def2-SVPD/PCM Geometry Optimization" - ) - wB97X_V_def2_SVPD_PCM_Single_Point = "wB97X-V/def2-SVPD/PCM Single Point" - wB97X_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-SVPD/PCM Transition State Geometry Optimization" - ) - wB97X_V_def2_SVPD_PCM_Unknown = "wB97X-V/def2-SVPD/PCM Unknown" - wB97X_V_def2_SVPD_SMD_Force = "wB97X-V/def2-SVPD/SMD Force" - wB97X_V_def2_SVPD_SMD_Frequency_Analysis = ( - "wB97X-V/def2-SVPD/SMD Frequency Analysis" - ) - wB97X_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_SVPD_SMD_Geometry_Optimization = ( - "wB97X-V/def2-SVPD/SMD Geometry Optimization" - ) - wB97X_V_def2_SVPD_SMD_Single_Point = "wB97X-V/def2-SVPD/SMD Single Point" - wB97X_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-SVPD/SMD Transition State Geometry Optimization" - ) - wB97X_V_def2_SVPD_SMD_Unknown = "wB97X-V/def2-SVPD/SMD Unknown" - wB97X_V_def2_SVPD_VACUUM_Force = "wB97X-V/def2-SVPD/VACUUM Force" - wB97X_V_def2_SVPD_VACUUM_Frequency_Analysis = ( - "wB97X-V/def2-SVPD/VACUUM Frequency Analysis" - ) - wB97X_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_SVPD_VACUUM_Geometry_Optimization = ( - "wB97X-V/def2-SVPD/VACUUM Geometry Optimization" - ) - wB97X_V_def2_SVPD_VACUUM_Single_Point = "wB97X-V/def2-SVPD/VACUUM Single Point" - wB97X_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-SVPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_V_def2_SVPD_VACUUM_Unknown = "wB97X-V/def2-SVPD/VACUUM Unknown" - wB97X_V_def2_TZVPD_PCM_Force = "wB97X-V/def2-TZVPD/PCM Force" - wB97X_V_def2_TZVPD_PCM_Frequency_Analysis = ( - "wB97X-V/def2-TZVPD/PCM Frequency Analysis" - ) - wB97X_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPD_PCM_Geometry_Optimization = ( - "wB97X-V/def2-TZVPD/PCM Geometry Optimization" - ) - wB97X_V_def2_TZVPD_PCM_Single_Point = "wB97X-V/def2-TZVPD/PCM Single Point" - wB97X_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVPD/PCM Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVPD_PCM_Unknown = "wB97X-V/def2-TZVPD/PCM Unknown" - wB97X_V_def2_TZVPD_SMD_Force = "wB97X-V/def2-TZVPD/SMD Force" - wB97X_V_def2_TZVPD_SMD_Frequency_Analysis = ( - "wB97X-V/def2-TZVPD/SMD Frequency Analysis" - ) - wB97X_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPD_SMD_Geometry_Optimization = ( - "wB97X-V/def2-TZVPD/SMD Geometry Optimization" - ) - wB97X_V_def2_TZVPD_SMD_Single_Point = "wB97X-V/def2-TZVPD/SMD Single Point" - wB97X_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVPD/SMD Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVPD_SMD_Unknown = "wB97X-V/def2-TZVPD/SMD Unknown" - wB97X_V_def2_TZVPD_VACUUM_Force = "wB97X-V/def2-TZVPD/VACUUM Force" - wB97X_V_def2_TZVPD_VACUUM_Frequency_Analysis = ( - "wB97X-V/def2-TZVPD/VACUUM Frequency Analysis" - ) - wB97X_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPD_VACUUM_Geometry_Optimization = ( - "wB97X-V/def2-TZVPD/VACUUM Geometry Optimization" - ) - wB97X_V_def2_TZVPD_VACUUM_Single_Point = "wB97X-V/def2-TZVPD/VACUUM Single Point" - wB97X_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVPD_VACUUM_Unknown = "wB97X-V/def2-TZVPD/VACUUM Unknown" - wB97X_V_def2_TZVPPD_PCM_Force = "wB97X-V/def2-TZVPPD/PCM Force" - wB97X_V_def2_TZVPPD_PCM_Frequency_Analysis = ( - "wB97X-V/def2-TZVPPD/PCM Frequency Analysis" - ) - wB97X_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPPD_PCM_Geometry_Optimization = ( - "wB97X-V/def2-TZVPPD/PCM Geometry Optimization" - ) - wB97X_V_def2_TZVPPD_PCM_Single_Point = "wB97X-V/def2-TZVPPD/PCM Single Point" - wB97X_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVPPD/PCM Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVPPD_PCM_Unknown = "wB97X-V/def2-TZVPPD/PCM Unknown" - wB97X_V_def2_TZVPPD_SMD_Force = "wB97X-V/def2-TZVPPD/SMD Force" - wB97X_V_def2_TZVPPD_SMD_Frequency_Analysis = ( - "wB97X-V/def2-TZVPPD/SMD Frequency Analysis" - ) - wB97X_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPPD_SMD_Geometry_Optimization = ( - "wB97X-V/def2-TZVPPD/SMD Geometry Optimization" - ) - wB97X_V_def2_TZVPPD_SMD_Single_Point = "wB97X-V/def2-TZVPPD/SMD Single Point" - wB97X_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVPPD/SMD Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVPPD_SMD_Unknown = "wB97X-V/def2-TZVPPD/SMD Unknown" - wB97X_V_def2_TZVPPD_VACUUM_Force = "wB97X-V/def2-TZVPPD/VACUUM Force" - wB97X_V_def2_TZVPPD_VACUUM_Frequency_Analysis = ( - "wB97X-V/def2-TZVPPD/VACUUM Frequency Analysis" - ) - wB97X_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPPD_VACUUM_Geometry_Optimization = ( - "wB97X-V/def2-TZVPPD/VACUUM Geometry Optimization" - ) - wB97X_V_def2_TZVPPD_VACUUM_Single_Point = "wB97X-V/def2-TZVPPD/VACUUM Single Point" - wB97X_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVPPD_VACUUM_Unknown = "wB97X-V/def2-TZVPPD/VACUUM Unknown" - wB97X_V_def2_TZVPP_PCM_Force = "wB97X-V/def2-TZVPP/PCM Force" - wB97X_V_def2_TZVPP_PCM_Frequency_Analysis = ( - "wB97X-V/def2-TZVPP/PCM Frequency Analysis" - ) - wB97X_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPP_PCM_Geometry_Optimization = ( - "wB97X-V/def2-TZVPP/PCM Geometry Optimization" - ) - wB97X_V_def2_TZVPP_PCM_Single_Point = "wB97X-V/def2-TZVPP/PCM Single Point" - wB97X_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVPP/PCM Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVPP_PCM_Unknown = "wB97X-V/def2-TZVPP/PCM Unknown" - wB97X_V_def2_TZVPP_SMD_Force = "wB97X-V/def2-TZVPP/SMD Force" - wB97X_V_def2_TZVPP_SMD_Frequency_Analysis = ( - "wB97X-V/def2-TZVPP/SMD Frequency Analysis" - ) - wB97X_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPP_SMD_Geometry_Optimization = ( - "wB97X-V/def2-TZVPP/SMD Geometry Optimization" - ) - wB97X_V_def2_TZVPP_SMD_Single_Point = "wB97X-V/def2-TZVPP/SMD Single Point" - wB97X_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVPP/SMD Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVPP_SMD_Unknown = "wB97X-V/def2-TZVPP/SMD Unknown" - wB97X_V_def2_TZVPP_VACUUM_Force = "wB97X-V/def2-TZVPP/VACUUM Force" - wB97X_V_def2_TZVPP_VACUUM_Frequency_Analysis = ( - "wB97X-V/def2-TZVPP/VACUUM Frequency Analysis" - ) - wB97X_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPP_VACUUM_Geometry_Optimization = ( - "wB97X-V/def2-TZVPP/VACUUM Geometry Optimization" - ) - wB97X_V_def2_TZVPP_VACUUM_Single_Point = "wB97X-V/def2-TZVPP/VACUUM Single Point" - wB97X_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVPP_VACUUM_Unknown = "wB97X-V/def2-TZVPP/VACUUM Unknown" - wB97X_V_def2_TZVP_PCM_Force = "wB97X-V/def2-TZVP/PCM Force" - wB97X_V_def2_TZVP_PCM_Frequency_Analysis = ( - "wB97X-V/def2-TZVP/PCM Frequency Analysis" - ) - wB97X_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVP_PCM_Geometry_Optimization = ( - "wB97X-V/def2-TZVP/PCM Geometry Optimization" - ) - wB97X_V_def2_TZVP_PCM_Single_Point = "wB97X-V/def2-TZVP/PCM Single Point" - wB97X_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVP/PCM Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVP_PCM_Unknown = "wB97X-V/def2-TZVP/PCM Unknown" - wB97X_V_def2_TZVP_SMD_Force = "wB97X-V/def2-TZVP/SMD Force" - wB97X_V_def2_TZVP_SMD_Frequency_Analysis = ( - "wB97X-V/def2-TZVP/SMD Frequency Analysis" - ) - wB97X_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVP_SMD_Geometry_Optimization = ( - "wB97X-V/def2-TZVP/SMD Geometry Optimization" - ) - wB97X_V_def2_TZVP_SMD_Single_Point = "wB97X-V/def2-TZVP/SMD Single Point" - wB97X_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVP/SMD Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVP_SMD_Unknown = "wB97X-V/def2-TZVP/SMD Unknown" - wB97X_V_def2_TZVP_VACUUM_Force = "wB97X-V/def2-TZVP/VACUUM Force" - wB97X_V_def2_TZVP_VACUUM_Frequency_Analysis = ( - "wB97X-V/def2-TZVP/VACUUM Frequency Analysis" - ) - wB97X_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( - "wB97X-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" - ) - wB97X_V_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVP_VACUUM_Geometry_Optimization = ( - "wB97X-V/def2-TZVP/VACUUM Geometry Optimization" - ) - wB97X_V_def2_TZVP_VACUUM_Single_Point = "wB97X-V/def2-TZVP/VACUUM Single Point" - wB97X_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( - "wB97X-V/def2-TZVP/VACUUM Transition State Geometry Optimization" - ) - wB97X_V_def2_TZVP_VACUUM_Unknown = "wB97X-V/def2-TZVP/VACUUM Unknown" diff --git a/emmet-core/emmet/core/qchem/molecule.py b/emmet-core/emmet/core/qchem/molecule.py index 8befaa3f56..7b8b1fb2e6 100644 --- a/emmet-core/emmet/core/qchem/molecule.py +++ b/emmet-core/emmet/core/qchem/molecule.py @@ -8,7 +8,7 @@ from pymatgen.io.babel import BabelMolAdaptor from emmet.core.mpid import MPculeID -from emmet.core.utils import get_molecule_id +from emmet.core.utils import get_graph_hash, get_molecule_id from emmet.core.settings import EmmetSettings from emmet.core.material import CoreMoleculeDoc, PropertyOrigin from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType @@ -154,6 +154,17 @@ class MoleculeDoc(CoreMoleculeDoc): description="Level of theory used to optimize the best molecular structure for each solvent.", ) + species_hash: Optional[str] = Field( + None, + description="Weisfeiler Lehman (WL) graph hash using the atom species as the graph " + "node attribute.", + ) + coord_hash: Optional[str] = Field( + None, + description="Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph " + "node attribute.", + ) + inchi: Optional[str] = Field( None, description="International Chemical Identifier (InChI) for this molecule" ) @@ -388,6 +399,9 @@ def from_tasks( for entry in entries: entry["entry_id"] = molecule_id + species_hash = get_graph_hash(molecule, "specie") + coord_hash = get_graph_hash(molecule, "coords") + ad = BabelMolAdaptor(molecule) openbabel.StereoFrom3D(ad.openbabel_mol) @@ -398,6 +412,8 @@ def from_tasks( molecule=molecule, molecule_id=molecule_id, species=species, + species_hash=species_hash, + coord_hash=coord_hash, inchi=inchi, inchi_key=inchikey, initial_molecules=initial_molecules, @@ -462,6 +478,9 @@ def construct_deprecated_molecule( # Molecule ID molecule_id = get_molecule_id(molecule, "coords") + species_hash = get_graph_hash(molecule, "specie") + coord_hash = get_graph_hash(molecule, "coords") + ad = BabelMolAdaptor(molecule) openbabel.StereoFrom3D(ad.openbabel_mol) @@ -472,6 +491,8 @@ def construct_deprecated_molecule( molecule=molecule, molecule_id=molecule_id, species=species, + species_hash=species_hash, + coord_hash=coord_hash, inchi=inchi, inchi_key=inchikey, last_updated=last_updated, diff --git a/emmet-core/emmet/core/qchem/task.py b/emmet-core/emmet/core/qchem/task.py index 064d4f1ef0..d009208f08 100644 --- a/emmet-core/emmet/core/qchem/task.py +++ b/emmet-core/emmet/core/qchem/task.py @@ -70,30 +70,6 @@ class OutputSummary(BaseModel): None, description="Vibrational frequencies of the molecule (units: cm^-1)" ) - dipoles: Optional[Dict[str, Any]] = Field( - None, description="Electric dipole information for the molecule" - ) - - gradients: Optional[List[List[float]]] = Field( - None, description="Atomic forces, in atomic units (Ha/Bohr)" - ) - - precise_gradients: Optional[List[List[float]]] = Field( - None, description="High-precision atomic forces, in atomic units (Ha/Bohr)" - ) - - pcm_gradients: Optional[List[List[float]]] = Field( - None, - description="Electrostatic atomic forces from polarizable continuum model (PCM) implicit solvation," - "in atomic units (Ha/Bohr).", - ) - - CDS_gradients: Optional[List[List[float]]] = Field( - None, - description="Atomic force contributions from cavitation, dispersion, and structural rearrangement in the SMx" - "family of implicit solvent models, in atomic units (Ha/Bohr)", - ) - def as_dict(self) -> Dict[str, Any]: return { "@module": self.__class__.__module__, @@ -107,9 +83,6 @@ def as_dict(self) -> Dict[str, Any]: "resp": self.resp, "nbo": self.nbo, "frequencies": self.frequencies, - "dipoles": self.dipoles, - "gradients": self.gradients, - "precise_gradients": self.precise_gradients, } diff --git a/emmet-core/emmet/core/structure.py b/emmet-core/emmet/core/structure.py index 9a04bf4b87..f0690250b1 100644 --- a/emmet-core/emmet/core/structure.py +++ b/emmet-core/emmet/core/structure.py @@ -8,7 +8,6 @@ from pymatgen.core.periodic_table import Element from pymatgen.core.structure import Molecule, Structure -from emmet.core.utils import get_graph_hash from emmet.core.base import EmmetBaseModel from emmet.core.symmetry import PointGroupData, SymmetryData @@ -203,16 +202,6 @@ class MoleculeMetadata(EmmetBaseModel): symmetry: Optional[PointGroupData] = Field( None, description="Symmetry data for this molecule" ) - species_hash: Optional[str] = Field( - None, - description="Weisfeiler Lehman (WL) graph hash using the atom species as the graph " - "node attribute.", - ) - coord_hash: Optional[str] = Field( - None, - description="Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph " - "node attribute.", - ) @classmethod def from_composition( @@ -289,8 +278,6 @@ def from_molecule( "formula_anonymous", "chemsys", "symmetry", - "species_hash", - "coord_hash", ] if fields is None else fields @@ -313,8 +300,6 @@ def from_molecule( "formula_anonymous": comp.anonymized_formula, "chemsys": "-".join(elsyms), "symmetry": symmetry, - "species_hash": get_graph_hash(meta_molecule, "specie"), - "coord_hash": get_graph_hash(meta_molecule, "coords"), } return cls(**{k: v for k, v in data.items() if k in fields}, **kwargs) diff --git a/emmet-core/tests/molecules/test_atomic.py b/emmet-core/tests/molecules/test_atomic.py index 2ee7aa8d44..0f82eff14f 100644 --- a/emmet-core/tests/molecules/test_atomic.py +++ b/emmet-core/tests/molecules/test_atomic.py @@ -102,6 +102,3 @@ def test_partial_spins(open_shell): for i in range(11) ] assert psd.partial_spins == spins - - # Sanity check - do properties have hashes - assert psd.species_hash is not None diff --git a/emmet-core/tests/molecules/test_electric.py b/emmet-core/tests/molecules/test_electric.py deleted file mode 100644 index 10f4a0a28d..0000000000 --- a/emmet-core/tests/molecules/test_electric.py +++ /dev/null @@ -1,71 +0,0 @@ -import json -import datetime - -import pytest - -from monty.io import zopen - -from emmet.core.qchem.task import TaskDocument -from emmet.core.molecules.electric import ElectricMultipoleDoc - - -__author__ = "Evan Spotte-Smith " - - -@pytest.fixture(scope="session") -def test_tasks(test_dir): - with zopen(test_dir / "multipole_docs.json.gz") as f: - data = json.load(f) - - for d in data: - d["last_updated"] = datetime.datetime.strptime( - d["last_updated"]["string"], "%Y-%m-%d %H:%M:%S.%f" - ) - - tasks = [TaskDocument(**t) for t in data] - return tasks - - -def test_electric_multipole(test_tasks): - # First, test from SP - sp_doc = ElectricMultipoleDoc.from_task( - test_tasks[0], molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - assert sp_doc.property_name == "multipole_moments" - assert sp_doc.total_dipole == pytest.approx(4.2371) - assert sp_doc.dipole_moment[0] == pytest.approx(-3.2443) - assert sp_doc.dipole_moment[1] == pytest.approx(-2.4294) - assert sp_doc.dipole_moment[2] == pytest.approx(-1.2352) - assert sp_doc.resp_total_dipole == pytest.approx(4.2845) - assert len(sp_doc.quadrupole_moment) == 6 - assert len(sp_doc.octopole_moment) == 10 - assert len(sp_doc.hexadecapole_moment) == 15 - assert sp_doc.quadrupole_moment["XX"] == pytest.approx(-55.6651) - assert sp_doc.octopole_moment["XXZ"] == pytest.approx(9.7933) - assert sp_doc.hexadecapole_moment["YYZZ"] == pytest.approx(-78.2281) - - # Test from force calc - force_doc = ElectricMultipoleDoc.from_task( - test_tasks[1], molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - assert force_doc.total_dipole == pytest.approx(6.562) - assert force_doc.dipole_moment[0] == pytest.approx(5.4663) - - # Test from FFOpt - ffopt_doc = ElectricMultipoleDoc.from_task( - test_tasks[2], molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - assert ffopt_doc.quadrupole_moment["XZ"] == pytest.approx(0.1372) - - # Test from opt - opt_doc = ElectricMultipoleDoc.from_task( - test_tasks[3], molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - assert opt_doc.octopole_moment["YZZ"] == pytest.approx(35.289) - assert opt_doc.total_dipole == ffopt_doc.total_dipole - - # Test from freq - freq_doc = ElectricMultipoleDoc.from_task( - test_tasks[4], molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - assert freq_doc.hexadecapole_moment["ZZZZ"] == pytest.approx(-366.0089) diff --git a/emmet-core/tests/molecules/test_orbitals.py b/emmet-core/tests/molecules/test_orbitals.py index e35460b35f..4093531dc8 100644 --- a/emmet-core/tests/molecules/test_orbitals.py +++ b/emmet-core/tests/molecules/test_orbitals.py @@ -18,18 +18,6 @@ def open_shell(test_dir): return task -@pytest.fixture(scope="session") -def new_closed(test_dir): - task = TaskDocument(**loadfn((test_dir / "closed_shell_with3c.json.gz"))) - return task - - -@pytest.fixture(scope="session") -def new_open(test_dir): - task = TaskDocument(**loadfn((test_dir / "open_shell_with3c.json.gz"))) - return task - - def test_orbital(closed_shell, open_shell): # Test closed-shell NBO parsing doc = OrbitalDoc.from_task( @@ -67,26 +55,3 @@ def test_orbital(closed_shell, open_shell): assert doc.beta_population is not None assert doc.nbo_lone_pairs is None assert doc.nbo_bonds is None - - -def test_new_parser(new_closed, new_open): - # Test closed-shell parsing including 3-center bonds and hyperbonds - cs_doc = OrbitalDoc.from_task( - new_closed, "b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2", deprecated=False - ) - - assert cs_doc.open_shell is False - assert len(cs_doc.nbo_three_center_bonds) == 3 - assert cs_doc.nbo_three_center_bonds[1].atom1_polarization == pytest.approx(34.47) - assert cs_doc.nbo_hyperbonds[2].hybrid_index_2 == 184 - - # Test open-shell parsing including 3-center bonds and hyperbonds - os_doc = OrbitalDoc.from_task( - new_open, "b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2", deprecated=False - ) - - assert os_doc.open_shell is True - assert len(os_doc.alpha_three_center_bonds) == 3 - assert os_doc.alpha_three_center_bonds[0].atom3_index == 14 - assert len(os_doc.beta_hyperbonds) == 2 - assert os_doc.beta_hyperbonds[0].fraction_12 == pytest.approx(41.2) diff --git a/emmet-core/tests/molecules/test_summary.py b/emmet-core/tests/molecules/test_summary.py index a6a73989ad..99c21578b7 100644 --- a/emmet-core/tests/molecules/test_summary.py +++ b/emmet-core/tests/molecules/test_summary.py @@ -10,22 +10,15 @@ def docs_data(test_dir): def test_summary_doc(docs_data): - # Reformatting because summary build process changed - actual_docs = dict() - for k, v in docs_data.items(): - if k == "molecules": - actual_docs[k] = v - else: - actual_docs[k] = v[0] - summary_doc = MoleculeSummaryDoc.from_docs( - molecule_id="3dfd058d8b422143d386d1ec9a723987-C1Li1O3-m1-1", docs=actual_docs + molecule_id="3dfd058d8b422143d386d1ec9a723987-C1Li1O3-m1-1", docs=docs_data ) assert summary_doc.property_name == "summary" - assert len(summary_doc.bonding) > 0 - assert len(summary_doc.thermo) > 0 - assert len(summary_doc.vibration) > 0 - assert len(summary_doc.redox) > 0 - assert len(summary_doc.orbitals) == 0 - assert len(summary_doc.metal_binding) == 0 + assert summary_doc.electronic_energy is not None + assert summary_doc.total_enthalpy is not None + assert summary_doc.frequencies is not None + assert summary_doc.nbo_population is None + assert summary_doc.electron_affinity is None + assert summary_doc.bonds is not None + assert summary_doc.binding_data is None diff --git a/emmet-core/tests/molecules/test_trajectory.py b/emmet-core/tests/molecules/test_trajectory.py deleted file mode 100644 index 72ebb7d22f..0000000000 --- a/emmet-core/tests/molecules/test_trajectory.py +++ /dev/null @@ -1,105 +0,0 @@ -import json -import copy -import datetime - -import pytest - -import numpy as np - -from monty.io import zopen - -from pymatgen.core.structure import Molecule - -from emmet.core.qchem.task import TaskDocument -from emmet.core.molecules.trajectory import ForcesDoc, TrajectoryDoc - - -@pytest.fixture(scope="session") -def force_calc(test_dir): - with zopen(test_dir / "force_trajectory" / "force_calc.json.gz") as f: - data = json.load(f) - - data["last_updated"] = datetime.datetime.now() - - task = TaskDocument(**data) - return task - - -@pytest.fixture(scope="session") -def ffopt_task(test_dir): - with zopen(test_dir / "force_trajectory" / "ffopt_calc.json.gz") as f: - data = json.load(f) - - data["last_updated"] = datetime.datetime.now() - - task = TaskDocument(**data) - return task - - -def test_forces(force_calc): - doc = ForcesDoc.from_task( - force_calc, molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - assert doc.property_name == "forces" - assert len(doc.forces) == 11 - assert np.allclose(np.array(doc.forces), np.array(doc.precise_forces), atol=0.001) - assert doc.cds_forces is None - assert doc.average_force_magnitude == pytest.approx(0.03861184536372114) - assert doc.max_force_magnitude == pytest.approx(0.07195037119572352) - assert doc.min_force_magnitude == pytest.approx(0.003093974384847178) - - -def test_trajectory(ffopt_task): - doc = TrajectoryDoc.from_task( - ffopt_task, molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - - assert doc.property_name == "optimization_trajectory" - assert doc.num_trajectories == 2 - assert len(doc.geometries) == doc.num_trajectories - assert len(doc.energies) == doc.num_trajectories - assert len(doc.forces) == doc.num_trajectories - - assert doc.species == ["C", "C", "C", "O", "C", "N", "O", "N", "N", "H", "H", "H"] - assert len(doc.geometries[0]) == 13 - assert doc.energies[0][0] == pytest.approx(-468.1895254889) - - mol_objects = doc.molecules - assert isinstance(mol_objects[0][0], Molecule) - assert len(mol_objects) == doc.num_trajectories - - traj_objects = doc.as_trajectories() - assert len(traj_objects) == 2 - - -def test_missing_trajectory(ffopt_task): - # Mess with one of the trajectories, removing gradients - missing_grad = copy.deepcopy(ffopt_task) - - missing_grad.calcs_reversed[-1]["gradients"] = list() - - doc = TrajectoryDoc.from_task( - missing_grad, molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - - # The trajectory with missing gradients should not be included - assert doc.num_trajectories == 1 - - # Likewise, if there are missing geometries - missing_geom = copy.deepcopy(ffopt_task) - - missing_geom.calcs_reversed[-1]["geometries"] = list() - - doc = TrajectoryDoc.from_task( - missing_geom, molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - assert doc.num_trajectories == 1 - - # And missing energies - missing_energies = copy.deepcopy(ffopt_task) - missing_energies.calcs_reversed[-1]["energy_trajectory"] = None - - doc = TrajectoryDoc.from_task( - missing_energies, molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - assert doc.num_trajectories == 1 diff --git a/emmet-core/tests/molecules/test_vibration.py b/emmet-core/tests/molecules/test_vibration.py index ec88f9b96a..6baf486e56 100644 --- a/emmet-core/tests/molecules/test_vibration.py +++ b/emmet-core/tests/molecules/test_vibration.py @@ -23,19 +23,6 @@ def test_tasks(test_dir): return tasks -@pytest.fixture(scope="session") -def raman_task(test_dir): - with zopen(test_dir / "raman_task.json.gz") as f: - data = json.load(f) - - data["last_updated"] = datetime.datetime.strptime( - data["last_updated"]["string"], "%Y-%m-%d %H:%M:%S.%f" - ) - - task = TaskDocument(**data) - return task - - def test_vibration(test_tasks): task = test_tasks[0] @@ -47,14 +34,5 @@ def test_vibration(test_tasks): assert len(vib_doc.frequency_modes) == 27 assert len(vib_doc.ir_intensities) == 27 assert vib_doc.frequencies[0] == pytest.approx(49.47) - assert vib_doc.ir_intensities[0] == pytest.approx(93.886) - assert vib_doc.ir_activities[0] is True - - -def test_raman(raman_task): - vib_doc = VibrationDoc.from_task( - raman_task, molecule_id="b9ba54febc77d2a9177accf4605767db-C1Li2O3-1-2" - ) - - assert vib_doc.raman_activities is not None - assert vib_doc.raman_intensities[0] == pytest.approx(0.424) + assert vib_doc.ir_intensities[0] == 93.886 + assert vib_doc.ir_activities[0] == "YES" diff --git a/emmet-core/tests/qchem/test_molecules.py b/emmet-core/tests/qchem/test_molecules.py index 0f949bd28c..1eb809a19d 100644 --- a/emmet-core/tests/qchem/test_molecules.py +++ b/emmet-core/tests/qchem/test_molecules.py @@ -42,7 +42,6 @@ def test_make_mol(test_tasks): assert molecule.formula_alphabetical == "C3 H4 Li1 O3" assert len(molecule.task_ids) == 5 assert len(molecule.entries) == 5 - assert molecule.coord_hash == "4cbc38414f4e0e809d53d6dc34ef0be4" bad_task_group = [ task @@ -79,7 +78,6 @@ def test_make_deprecated_mol(test_tasks): assert molecule.formula_alphabetical == "C3 H4 Li1 O3" assert len(molecule.task_ids) == 4 assert molecule.entries is None - assert molecule.species_hash is not None def test_schema(): diff --git a/test_files/closed_shell_with3c.json.gz b/test_files/closed_shell_with3c.json.gz deleted file mode 100644 index 5f3951ad7d4f90d3a27c73e05d1a8823158a59ce..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 262412 zcmb@u1yGy8`|n!;T3QM%?v!H1TP!#QT3m{IfZ`fl1GL56U0a;sZo%Dxy9IX$9wc1) z|K0zcJ7>*vIAT0FS{R3r>OMr0*^(& zx1CLZ=dIUUXMtB&R4qst2ZM|JMImI?c0Pzja#+>1=NdTX|VmBt}AOj{t& zzQVW}-B$NlVB$(5kq_w#^71f0@mSxh6?IV7;&}y6)j0OPxH;QbENf{-J-^>Ot82Zv z8*b7Nx!XhNw}Kz^TOXzX$HL7hc6Os6M8uljMpM+$vz1NnM43EgZ|;^`)CJWtxbX%% zQD6(PGA`zMDzM(lCl{sil3NIo4kqf*Bh@F?$M*jSV*uapE$zeDMW9F!NZ8Aplj^e0 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Patrick Huck Date: Thu, 19 Sep 2024 11:11:53 -0700 Subject: [PATCH 2/4] regenerate enums after mpcules PR revert --- .../emmet/core/qchem/calc_types/enums.py | 2406 +++++++++++++++++ .../emmet/core/vasp/calc_types/enums.py | 46 +- 2 files changed, 2418 insertions(+), 34 deletions(-) create mode 100644 emmet-core/emmet/core/qchem/calc_types/enums.py diff --git a/emmet-core/emmet/core/qchem/calc_types/enums.py b/emmet-core/emmet/core/qchem/calc_types/enums.py new file mode 100644 index 0000000000..9b38659e60 --- /dev/null +++ b/emmet-core/emmet/core/qchem/calc_types/enums.py @@ -0,0 +1,2406 @@ +""" +Autogenerated Enums for Q-Chem LevelOfTheory, TaskType, and CalcType. + +Do not edit this by hand to add or remove enums. +Instead, edit + dev_scripts/generate_enums.py +and/or + emmet/core/qchem/calc_types/calc_types.yaml +""" +from emmet.core.utils import ValueEnum + +class LevelOfTheory(ValueEnum): + """ Levels of theory for calculations in Q-Chem. """ + + B3LYP_6_31g_d_PCM = "B3LYP/6-31g*/PCM" + B3LYP_6_31g_d_SMD = "B3LYP/6-31g*/SMD" + B3LYP_6_31g_d_VACUUM = "B3LYP/6-31g*/VACUUM" + B3LYP_def2_QZVPD_PCM = "B3LYP/def2-QZVPD/PCM" + B3LYP_def2_QZVPD_SMD = "B3LYP/def2-QZVPD/SMD" + B3LYP_def2_QZVPD_VACUUM = "B3LYP/def2-QZVPD/VACUUM" + B3LYP_def2_QZVPPD_PCM = "B3LYP/def2-QZVPPD/PCM" + B3LYP_def2_QZVPPD_SMD = "B3LYP/def2-QZVPPD/SMD" + B3LYP_def2_QZVPPD_VACUUM = "B3LYP/def2-QZVPPD/VACUUM" + B3LYP_def2_SVPD_PCM = "B3LYP/def2-SVPD/PCM" + B3LYP_def2_SVPD_SMD = "B3LYP/def2-SVPD/SMD" + B3LYP_def2_SVPD_VACUUM = "B3LYP/def2-SVPD/VACUUM" + B3LYP_def2_TZVPD_PCM = "B3LYP/def2-TZVPD/PCM" + B3LYP_def2_TZVPD_SMD = "B3LYP/def2-TZVPD/SMD" + B3LYP_def2_TZVPD_VACUUM = "B3LYP/def2-TZVPD/VACUUM" + B3LYP_def2_TZVPPD_PCM = "B3LYP/def2-TZVPPD/PCM" + B3LYP_def2_TZVPPD_SMD = "B3LYP/def2-TZVPPD/SMD" + B3LYP_def2_TZVPPD_VACUUM = "B3LYP/def2-TZVPPD/VACUUM" + B3LYP_def2_TZVPP_PCM = "B3LYP/def2-TZVPP/PCM" + B3LYP_def2_TZVPP_SMD = "B3LYP/def2-TZVPP/SMD" + B3LYP_def2_TZVPP_VACUUM = "B3LYP/def2-TZVPP/VACUUM" + B3LYP_def2_TZVP_PCM = "B3LYP/def2-TZVP/PCM" + B3LYP_def2_TZVP_SMD = "B3LYP/def2-TZVP/SMD" + B3LYP_def2_TZVP_VACUUM = "B3LYP/def2-TZVP/VACUUM" + B97M_V_6_31g_d_PCM = "B97M-V/6-31g*/PCM" + B97M_V_6_31g_d_SMD = "B97M-V/6-31g*/SMD" + B97M_V_6_31g_d_VACUUM = "B97M-V/6-31g*/VACUUM" + B97M_V_def2_QZVPD_PCM = "B97M-V/def2-QZVPD/PCM" + B97M_V_def2_QZVPD_SMD = "B97M-V/def2-QZVPD/SMD" + B97M_V_def2_QZVPD_VACUUM = "B97M-V/def2-QZVPD/VACUUM" + B97M_V_def2_QZVPPD_PCM = "B97M-V/def2-QZVPPD/PCM" + B97M_V_def2_QZVPPD_SMD = "B97M-V/def2-QZVPPD/SMD" + B97M_V_def2_QZVPPD_VACUUM = "B97M-V/def2-QZVPPD/VACUUM" + B97M_V_def2_SVPD_PCM = "B97M-V/def2-SVPD/PCM" + B97M_V_def2_SVPD_SMD = "B97M-V/def2-SVPD/SMD" + B97M_V_def2_SVPD_VACUUM = "B97M-V/def2-SVPD/VACUUM" + B97M_V_def2_TZVPD_PCM = "B97M-V/def2-TZVPD/PCM" + B97M_V_def2_TZVPD_SMD = "B97M-V/def2-TZVPD/SMD" + B97M_V_def2_TZVPD_VACUUM = "B97M-V/def2-TZVPD/VACUUM" + B97M_V_def2_TZVPPD_PCM = "B97M-V/def2-TZVPPD/PCM" + B97M_V_def2_TZVPPD_SMD = "B97M-V/def2-TZVPPD/SMD" + B97M_V_def2_TZVPPD_VACUUM = "B97M-V/def2-TZVPPD/VACUUM" + B97M_V_def2_TZVPP_PCM = "B97M-V/def2-TZVPP/PCM" + B97M_V_def2_TZVPP_SMD = "B97M-V/def2-TZVPP/SMD" + B97M_V_def2_TZVPP_VACUUM = "B97M-V/def2-TZVPP/VACUUM" + B97M_V_def2_TZVP_PCM = "B97M-V/def2-TZVP/PCM" + B97M_V_def2_TZVP_SMD = "B97M-V/def2-TZVP/SMD" + B97M_V_def2_TZVP_VACUUM = "B97M-V/def2-TZVP/VACUUM" + B97M_rV_6_31g_d_PCM = "B97M-rV/6-31g*/PCM" + B97M_rV_6_31g_d_SMD = "B97M-rV/6-31g*/SMD" + B97M_rV_6_31g_d_VACUUM = "B97M-rV/6-31g*/VACUUM" + B97M_rV_def2_QZVPD_PCM = "B97M-rV/def2-QZVPD/PCM" + B97M_rV_def2_QZVPD_SMD = "B97M-rV/def2-QZVPD/SMD" + B97M_rV_def2_QZVPD_VACUUM = "B97M-rV/def2-QZVPD/VACUUM" + B97M_rV_def2_QZVPPD_PCM = "B97M-rV/def2-QZVPPD/PCM" + B97M_rV_def2_QZVPPD_SMD = "B97M-rV/def2-QZVPPD/SMD" + B97M_rV_def2_QZVPPD_VACUUM = "B97M-rV/def2-QZVPPD/VACUUM" + B97M_rV_def2_SVPD_PCM = "B97M-rV/def2-SVPD/PCM" + B97M_rV_def2_SVPD_SMD = "B97M-rV/def2-SVPD/SMD" + B97M_rV_def2_SVPD_VACUUM = "B97M-rV/def2-SVPD/VACUUM" + B97M_rV_def2_TZVPD_PCM = "B97M-rV/def2-TZVPD/PCM" + B97M_rV_def2_TZVPD_SMD = "B97M-rV/def2-TZVPD/SMD" + B97M_rV_def2_TZVPD_VACUUM = "B97M-rV/def2-TZVPD/VACUUM" + B97M_rV_def2_TZVPPD_PCM = "B97M-rV/def2-TZVPPD/PCM" + B97M_rV_def2_TZVPPD_SMD = "B97M-rV/def2-TZVPPD/SMD" + B97M_rV_def2_TZVPPD_VACUUM = "B97M-rV/def2-TZVPPD/VACUUM" + B97M_rV_def2_TZVPP_PCM = "B97M-rV/def2-TZVPP/PCM" + B97M_rV_def2_TZVPP_SMD = "B97M-rV/def2-TZVPP/SMD" + B97M_rV_def2_TZVPP_VACUUM = "B97M-rV/def2-TZVPP/VACUUM" + B97M_rV_def2_TZVP_PCM = "B97M-rV/def2-TZVP/PCM" + B97M_rV_def2_TZVP_SMD = "B97M-rV/def2-TZVP/SMD" + B97M_rV_def2_TZVP_VACUUM = "B97M-rV/def2-TZVP/VACUUM" + B97_D3_6_31g_d_PCM = "B97-D3/6-31g*/PCM" + B97_D3_6_31g_d_SMD = "B97-D3/6-31g*/SMD" + B97_D3_6_31g_d_VACUUM = "B97-D3/6-31g*/VACUUM" + B97_D3_def2_QZVPD_PCM = "B97-D3/def2-QZVPD/PCM" + B97_D3_def2_QZVPD_SMD = "B97-D3/def2-QZVPD/SMD" + B97_D3_def2_QZVPD_VACUUM = "B97-D3/def2-QZVPD/VACUUM" + B97_D3_def2_QZVPPD_PCM = "B97-D3/def2-QZVPPD/PCM" + B97_D3_def2_QZVPPD_SMD = "B97-D3/def2-QZVPPD/SMD" + B97_D3_def2_QZVPPD_VACUUM = "B97-D3/def2-QZVPPD/VACUUM" + B97_D3_def2_SVPD_PCM = "B97-D3/def2-SVPD/PCM" + B97_D3_def2_SVPD_SMD = "B97-D3/def2-SVPD/SMD" + B97_D3_def2_SVPD_VACUUM = "B97-D3/def2-SVPD/VACUUM" + B97_D3_def2_TZVPD_PCM = "B97-D3/def2-TZVPD/PCM" + B97_D3_def2_TZVPD_SMD = "B97-D3/def2-TZVPD/SMD" + B97_D3_def2_TZVPD_VACUUM = "B97-D3/def2-TZVPD/VACUUM" + B97_D3_def2_TZVPPD_PCM = "B97-D3/def2-TZVPPD/PCM" + B97_D3_def2_TZVPPD_SMD = "B97-D3/def2-TZVPPD/SMD" + B97_D3_def2_TZVPPD_VACUUM = "B97-D3/def2-TZVPPD/VACUUM" + B97_D3_def2_TZVPP_PCM = "B97-D3/def2-TZVPP/PCM" + B97_D3_def2_TZVPP_SMD = "B97-D3/def2-TZVPP/SMD" + B97_D3_def2_TZVPP_VACUUM = "B97-D3/def2-TZVPP/VACUUM" + B97_D3_def2_TZVP_PCM = "B97-D3/def2-TZVP/PCM" + B97_D3_def2_TZVP_SMD = "B97-D3/def2-TZVP/SMD" + B97_D3_def2_TZVP_VACUUM = "B97-D3/def2-TZVP/VACUUM" + B97_D_6_31g_d_PCM = "B97-D/6-31g*/PCM" + B97_D_6_31g_d_SMD = "B97-D/6-31g*/SMD" + B97_D_6_31g_d_VACUUM = "B97-D/6-31g*/VACUUM" + B97_D_def2_QZVPD_PCM = "B97-D/def2-QZVPD/PCM" + B97_D_def2_QZVPD_SMD = "B97-D/def2-QZVPD/SMD" + B97_D_def2_QZVPD_VACUUM = "B97-D/def2-QZVPD/VACUUM" + B97_D_def2_QZVPPD_PCM = "B97-D/def2-QZVPPD/PCM" + B97_D_def2_QZVPPD_SMD = "B97-D/def2-QZVPPD/SMD" + B97_D_def2_QZVPPD_VACUUM = "B97-D/def2-QZVPPD/VACUUM" + B97_D_def2_SVPD_PCM = "B97-D/def2-SVPD/PCM" + B97_D_def2_SVPD_SMD = "B97-D/def2-SVPD/SMD" + B97_D_def2_SVPD_VACUUM = "B97-D/def2-SVPD/VACUUM" + B97_D_def2_TZVPD_PCM = "B97-D/def2-TZVPD/PCM" + B97_D_def2_TZVPD_SMD = "B97-D/def2-TZVPD/SMD" + B97_D_def2_TZVPD_VACUUM = "B97-D/def2-TZVPD/VACUUM" + B97_D_def2_TZVPPD_PCM = "B97-D/def2-TZVPPD/PCM" + B97_D_def2_TZVPPD_SMD = "B97-D/def2-TZVPPD/SMD" + B97_D_def2_TZVPPD_VACUUM = "B97-D/def2-TZVPPD/VACUUM" + B97_D_def2_TZVPP_PCM = "B97-D/def2-TZVPP/PCM" + B97_D_def2_TZVPP_SMD = "B97-D/def2-TZVPP/SMD" + B97_D_def2_TZVPP_VACUUM = "B97-D/def2-TZVPP/VACUUM" + B97_D_def2_TZVP_PCM = "B97-D/def2-TZVP/PCM" + B97_D_def2_TZVP_SMD = "B97-D/def2-TZVP/SMD" + B97_D_def2_TZVP_VACUUM = "B97-D/def2-TZVP/VACUUM" + MN12_L_6_31g_d_PCM = "MN12-L/6-31g*/PCM" + MN12_L_6_31g_d_SMD = "MN12-L/6-31g*/SMD" + MN12_L_6_31g_d_VACUUM = "MN12-L/6-31g*/VACUUM" + MN12_L_def2_QZVPD_PCM = "MN12-L/def2-QZVPD/PCM" + MN12_L_def2_QZVPD_SMD = "MN12-L/def2-QZVPD/SMD" + MN12_L_def2_QZVPD_VACUUM = "MN12-L/def2-QZVPD/VACUUM" + MN12_L_def2_QZVPPD_PCM = "MN12-L/def2-QZVPPD/PCM" + MN12_L_def2_QZVPPD_SMD = "MN12-L/def2-QZVPPD/SMD" + MN12_L_def2_QZVPPD_VACUUM = "MN12-L/def2-QZVPPD/VACUUM" + MN12_L_def2_SVPD_PCM = "MN12-L/def2-SVPD/PCM" + MN12_L_def2_SVPD_SMD = "MN12-L/def2-SVPD/SMD" + MN12_L_def2_SVPD_VACUUM = "MN12-L/def2-SVPD/VACUUM" + MN12_L_def2_TZVPD_PCM = "MN12-L/def2-TZVPD/PCM" + MN12_L_def2_TZVPD_SMD = "MN12-L/def2-TZVPD/SMD" + MN12_L_def2_TZVPD_VACUUM = "MN12-L/def2-TZVPD/VACUUM" + MN12_L_def2_TZVPPD_PCM = "MN12-L/def2-TZVPPD/PCM" + MN12_L_def2_TZVPPD_SMD = "MN12-L/def2-TZVPPD/SMD" + MN12_L_def2_TZVPPD_VACUUM = "MN12-L/def2-TZVPPD/VACUUM" + MN12_L_def2_TZVPP_PCM = "MN12-L/def2-TZVPP/PCM" + MN12_L_def2_TZVPP_SMD = "MN12-L/def2-TZVPP/SMD" + MN12_L_def2_TZVPP_VACUUM = "MN12-L/def2-TZVPP/VACUUM" + MN12_L_def2_TZVP_PCM = "MN12-L/def2-TZVP/PCM" + MN12_L_def2_TZVP_SMD = "MN12-L/def2-TZVP/SMD" + MN12_L_def2_TZVP_VACUUM = "MN12-L/def2-TZVP/VACUUM" + PBE_6_31g_d_PCM = "PBE/6-31g*/PCM" + PBE_6_31g_d_SMD = "PBE/6-31g*/SMD" + PBE_6_31g_d_VACUUM = "PBE/6-31g*/VACUUM" + PBE_def2_QZVPD_PCM = "PBE/def2-QZVPD/PCM" + PBE_def2_QZVPD_SMD = "PBE/def2-QZVPD/SMD" + PBE_def2_QZVPD_VACUUM = "PBE/def2-QZVPD/VACUUM" + PBE_def2_QZVPPD_PCM = "PBE/def2-QZVPPD/PCM" + PBE_def2_QZVPPD_SMD = "PBE/def2-QZVPPD/SMD" + PBE_def2_QZVPPD_VACUUM = "PBE/def2-QZVPPD/VACUUM" + PBE_def2_SVPD_PCM = "PBE/def2-SVPD/PCM" + PBE_def2_SVPD_SMD = "PBE/def2-SVPD/SMD" + PBE_def2_SVPD_VACUUM = "PBE/def2-SVPD/VACUUM" + PBE_def2_TZVPD_PCM = "PBE/def2-TZVPD/PCM" + PBE_def2_TZVPD_SMD = "PBE/def2-TZVPD/SMD" + PBE_def2_TZVPD_VACUUM = "PBE/def2-TZVPD/VACUUM" + PBE_def2_TZVPPD_PCM = "PBE/def2-TZVPPD/PCM" + PBE_def2_TZVPPD_SMD = "PBE/def2-TZVPPD/SMD" + PBE_def2_TZVPPD_VACUUM = "PBE/def2-TZVPPD/VACUUM" + PBE_def2_TZVPP_PCM = "PBE/def2-TZVPP/PCM" + PBE_def2_TZVPP_SMD = "PBE/def2-TZVPP/SMD" + PBE_def2_TZVPP_VACUUM = "PBE/def2-TZVPP/VACUUM" + PBE_def2_TZVP_PCM = "PBE/def2-TZVP/PCM" + PBE_def2_TZVP_SMD = "PBE/def2-TZVP/SMD" + PBE_def2_TZVP_VACUUM = "PBE/def2-TZVP/VACUUM" + wB97M_V_6_31g_d_PCM = "wB97M-V/6-31g*/PCM" + wB97M_V_6_31g_d_SMD = "wB97M-V/6-31g*/SMD" + wB97M_V_6_31g_d_VACUUM = "wB97M-V/6-31g*/VACUUM" + wB97M_V_def2_QZVPD_PCM = "wB97M-V/def2-QZVPD/PCM" + wB97M_V_def2_QZVPD_SMD = "wB97M-V/def2-QZVPD/SMD" + wB97M_V_def2_QZVPD_VACUUM = "wB97M-V/def2-QZVPD/VACUUM" + wB97M_V_def2_QZVPPD_PCM = "wB97M-V/def2-QZVPPD/PCM" + wB97M_V_def2_QZVPPD_SMD = "wB97M-V/def2-QZVPPD/SMD" + wB97M_V_def2_QZVPPD_VACUUM = "wB97M-V/def2-QZVPPD/VACUUM" + wB97M_V_def2_SVPD_PCM = "wB97M-V/def2-SVPD/PCM" + wB97M_V_def2_SVPD_SMD = "wB97M-V/def2-SVPD/SMD" + wB97M_V_def2_SVPD_VACUUM = "wB97M-V/def2-SVPD/VACUUM" + wB97M_V_def2_TZVPD_PCM = "wB97M-V/def2-TZVPD/PCM" + wB97M_V_def2_TZVPD_SMD = "wB97M-V/def2-TZVPD/SMD" + wB97M_V_def2_TZVPD_VACUUM = "wB97M-V/def2-TZVPD/VACUUM" + wB97M_V_def2_TZVPPD_PCM = "wB97M-V/def2-TZVPPD/PCM" + wB97M_V_def2_TZVPPD_SMD = "wB97M-V/def2-TZVPPD/SMD" + wB97M_V_def2_TZVPPD_VACUUM = "wB97M-V/def2-TZVPPD/VACUUM" + wB97M_V_def2_TZVPP_PCM = "wB97M-V/def2-TZVPP/PCM" + wB97M_V_def2_TZVPP_SMD = "wB97M-V/def2-TZVPP/SMD" + wB97M_V_def2_TZVPP_VACUUM = "wB97M-V/def2-TZVPP/VACUUM" + wB97M_V_def2_TZVP_PCM = "wB97M-V/def2-TZVP/PCM" + wB97M_V_def2_TZVP_SMD = "wB97M-V/def2-TZVP/SMD" + wB97M_V_def2_TZVP_VACUUM = "wB97M-V/def2-TZVP/VACUUM" + wB97X_D3_6_31g_d_PCM = "wB97X-D3/6-31g*/PCM" + wB97X_D3_6_31g_d_SMD = "wB97X-D3/6-31g*/SMD" + wB97X_D3_6_31g_d_VACUUM = "wB97X-D3/6-31g*/VACUUM" + wB97X_D3_def2_QZVPD_PCM = "wB97X-D3/def2-QZVPD/PCM" + wB97X_D3_def2_QZVPD_SMD = "wB97X-D3/def2-QZVPD/SMD" + wB97X_D3_def2_QZVPD_VACUUM = "wB97X-D3/def2-QZVPD/VACUUM" + wB97X_D3_def2_QZVPPD_PCM = "wB97X-D3/def2-QZVPPD/PCM" + wB97X_D3_def2_QZVPPD_SMD = "wB97X-D3/def2-QZVPPD/SMD" + wB97X_D3_def2_QZVPPD_VACUUM = "wB97X-D3/def2-QZVPPD/VACUUM" + wB97X_D3_def2_SVPD_PCM = "wB97X-D3/def2-SVPD/PCM" + wB97X_D3_def2_SVPD_SMD = "wB97X-D3/def2-SVPD/SMD" + wB97X_D3_def2_SVPD_VACUUM = "wB97X-D3/def2-SVPD/VACUUM" + wB97X_D3_def2_TZVPD_PCM = "wB97X-D3/def2-TZVPD/PCM" + wB97X_D3_def2_TZVPD_SMD = "wB97X-D3/def2-TZVPD/SMD" + wB97X_D3_def2_TZVPD_VACUUM = "wB97X-D3/def2-TZVPD/VACUUM" + wB97X_D3_def2_TZVPPD_PCM = "wB97X-D3/def2-TZVPPD/PCM" + wB97X_D3_def2_TZVPPD_SMD = "wB97X-D3/def2-TZVPPD/SMD" + wB97X_D3_def2_TZVPPD_VACUUM = "wB97X-D3/def2-TZVPPD/VACUUM" + wB97X_D3_def2_TZVPP_PCM = "wB97X-D3/def2-TZVPP/PCM" + wB97X_D3_def2_TZVPP_SMD = "wB97X-D3/def2-TZVPP/SMD" + wB97X_D3_def2_TZVPP_VACUUM = "wB97X-D3/def2-TZVPP/VACUUM" + wB97X_D3_def2_TZVP_PCM = "wB97X-D3/def2-TZVP/PCM" + wB97X_D3_def2_TZVP_SMD = "wB97X-D3/def2-TZVP/SMD" + wB97X_D3_def2_TZVP_VACUUM = "wB97X-D3/def2-TZVP/VACUUM" + wB97X_D_6_31g_d_PCM = "wB97X-D/6-31g*/PCM" + wB97X_D_6_31g_d_SMD = "wB97X-D/6-31g*/SMD" + wB97X_D_6_31g_d_VACUUM = "wB97X-D/6-31g*/VACUUM" + wB97X_D_def2_QZVPD_PCM = "wB97X-D/def2-QZVPD/PCM" + wB97X_D_def2_QZVPD_SMD = "wB97X-D/def2-QZVPD/SMD" + wB97X_D_def2_QZVPD_VACUUM = "wB97X-D/def2-QZVPD/VACUUM" + wB97X_D_def2_QZVPPD_PCM = "wB97X-D/def2-QZVPPD/PCM" + wB97X_D_def2_QZVPPD_SMD = "wB97X-D/def2-QZVPPD/SMD" + wB97X_D_def2_QZVPPD_VACUUM = "wB97X-D/def2-QZVPPD/VACUUM" + wB97X_D_def2_SVPD_PCM = "wB97X-D/def2-SVPD/PCM" + wB97X_D_def2_SVPD_SMD = "wB97X-D/def2-SVPD/SMD" + wB97X_D_def2_SVPD_VACUUM = "wB97X-D/def2-SVPD/VACUUM" + wB97X_D_def2_TZVPD_PCM = "wB97X-D/def2-TZVPD/PCM" + wB97X_D_def2_TZVPD_SMD = "wB97X-D/def2-TZVPD/SMD" + wB97X_D_def2_TZVPD_VACUUM = "wB97X-D/def2-TZVPD/VACUUM" + wB97X_D_def2_TZVPPD_PCM = "wB97X-D/def2-TZVPPD/PCM" + wB97X_D_def2_TZVPPD_SMD = "wB97X-D/def2-TZVPPD/SMD" + wB97X_D_def2_TZVPPD_VACUUM = "wB97X-D/def2-TZVPPD/VACUUM" + wB97X_D_def2_TZVPP_PCM = "wB97X-D/def2-TZVPP/PCM" + wB97X_D_def2_TZVPP_SMD = "wB97X-D/def2-TZVPP/SMD" + wB97X_D_def2_TZVPP_VACUUM = "wB97X-D/def2-TZVPP/VACUUM" + wB97X_D_def2_TZVP_PCM = "wB97X-D/def2-TZVP/PCM" + wB97X_D_def2_TZVP_SMD = "wB97X-D/def2-TZVP/SMD" + wB97X_D_def2_TZVP_VACUUM = "wB97X-D/def2-TZVP/VACUUM" + wB97X_V_6_31g_d_PCM = "wB97X-V/6-31g*/PCM" + wB97X_V_6_31g_d_SMD = "wB97X-V/6-31g*/SMD" + wB97X_V_6_31g_d_VACUUM = "wB97X-V/6-31g*/VACUUM" + wB97X_V_def2_QZVPD_PCM = "wB97X-V/def2-QZVPD/PCM" + wB97X_V_def2_QZVPD_SMD = "wB97X-V/def2-QZVPD/SMD" + wB97X_V_def2_QZVPD_VACUUM = "wB97X-V/def2-QZVPD/VACUUM" + wB97X_V_def2_QZVPPD_PCM = "wB97X-V/def2-QZVPPD/PCM" + wB97X_V_def2_QZVPPD_SMD = "wB97X-V/def2-QZVPPD/SMD" + wB97X_V_def2_QZVPPD_VACUUM = "wB97X-V/def2-QZVPPD/VACUUM" + wB97X_V_def2_SVPD_PCM = "wB97X-V/def2-SVPD/PCM" + wB97X_V_def2_SVPD_SMD = "wB97X-V/def2-SVPD/SMD" + wB97X_V_def2_SVPD_VACUUM = "wB97X-V/def2-SVPD/VACUUM" + wB97X_V_def2_TZVPD_PCM = "wB97X-V/def2-TZVPD/PCM" + wB97X_V_def2_TZVPD_SMD = "wB97X-V/def2-TZVPD/SMD" + wB97X_V_def2_TZVPD_VACUUM = "wB97X-V/def2-TZVPD/VACUUM" + wB97X_V_def2_TZVPPD_PCM = "wB97X-V/def2-TZVPPD/PCM" + wB97X_V_def2_TZVPPD_SMD = "wB97X-V/def2-TZVPPD/SMD" + wB97X_V_def2_TZVPPD_VACUUM = "wB97X-V/def2-TZVPPD/VACUUM" + wB97X_V_def2_TZVPP_PCM = "wB97X-V/def2-TZVPP/PCM" + wB97X_V_def2_TZVPP_SMD = "wB97X-V/def2-TZVPP/SMD" + wB97X_V_def2_TZVPP_VACUUM = "wB97X-V/def2-TZVPP/VACUUM" + wB97X_V_def2_TZVP_PCM = "wB97X-V/def2-TZVP/PCM" + wB97X_V_def2_TZVP_SMD = "wB97X-V/def2-TZVP/SMD" + wB97X_V_def2_TZVP_VACUUM = "wB97X-V/def2-TZVP/VACUUM" + +class TaskType(ValueEnum): + """ Calculation task types for Q-Chem. """ + + Force = "Force" + Frequency_Analysis = "Frequency Analysis" + Frequency_Flattening_Geometry_Optimization = "Frequency Flattening Geometry Optimization" + Frequency_Flattening_Transition_State_Geometry_Optimization = "Frequency Flattening Transition State Geometry Optimization" + Geometry_Optimization = "Geometry Optimization" + Single_Point = "Single Point" + Transition_State_Geometry_Optimization = "Transition State Geometry Optimization" + Unknown = "Unknown" + +class CalcType(ValueEnum): + """ Calculation types (LOT + task type) for Q-Chem. """ + + B3LYP_6_31g_d_PCM_Force = "B3LYP/6-31g*/PCM Force" + B3LYP_6_31g_d_PCM_Frequency_Analysis = "B3LYP/6-31g*/PCM Frequency Analysis" + B3LYP_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/6-31g*/PCM Frequency Flattening Geometry Optimization" + B3LYP_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + B3LYP_6_31g_d_PCM_Geometry_Optimization = "B3LYP/6-31g*/PCM Geometry Optimization" + B3LYP_6_31g_d_PCM_Single_Point = "B3LYP/6-31g*/PCM Single Point" + B3LYP_6_31g_d_PCM_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/PCM Transition State Geometry Optimization" + B3LYP_6_31g_d_PCM_Unknown = "B3LYP/6-31g*/PCM Unknown" + B3LYP_6_31g_d_SMD_Force = "B3LYP/6-31g*/SMD Force" + B3LYP_6_31g_d_SMD_Frequency_Analysis = "B3LYP/6-31g*/SMD Frequency Analysis" + B3LYP_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/6-31g*/SMD Frequency Flattening Geometry Optimization" + B3LYP_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + B3LYP_6_31g_d_SMD_Geometry_Optimization = "B3LYP/6-31g*/SMD Geometry Optimization" + B3LYP_6_31g_d_SMD_Single_Point = "B3LYP/6-31g*/SMD Single Point" + B3LYP_6_31g_d_SMD_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/SMD Transition State Geometry Optimization" + B3LYP_6_31g_d_SMD_Unknown = "B3LYP/6-31g*/SMD Unknown" + B3LYP_6_31g_d_VACUUM_Force = "B3LYP/6-31g*/VACUUM Force" + B3LYP_6_31g_d_VACUUM_Frequency_Analysis = "B3LYP/6-31g*/VACUUM Frequency Analysis" + B3LYP_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + B3LYP_6_31g_d_VACUUM_Geometry_Optimization = "B3LYP/6-31g*/VACUUM Geometry Optimization" + B3LYP_6_31g_d_VACUUM_Single_Point = "B3LYP/6-31g*/VACUUM Single Point" + B3LYP_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/VACUUM Transition State Geometry Optimization" + B3LYP_6_31g_d_VACUUM_Unknown = "B3LYP/6-31g*/VACUUM Unknown" + B3LYP_def2_QZVPD_PCM_Force = "B3LYP/def2-QZVPD/PCM Force" + B3LYP_def2_QZVPD_PCM_Frequency_Analysis = "B3LYP/def2-QZVPD/PCM Frequency Analysis" + B3LYP_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_QZVPD_PCM_Geometry_Optimization = "B3LYP/def2-QZVPD/PCM Geometry Optimization" + B3LYP_def2_QZVPD_PCM_Single_Point = "B3LYP/def2-QZVPD/PCM Single Point" + B3LYP_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/PCM Transition State Geometry Optimization" + B3LYP_def2_QZVPD_PCM_Unknown = "B3LYP/def2-QZVPD/PCM Unknown" + B3LYP_def2_QZVPD_SMD_Force = "B3LYP/def2-QZVPD/SMD Force" + B3LYP_def2_QZVPD_SMD_Frequency_Analysis = "B3LYP/def2-QZVPD/SMD Frequency Analysis" + B3LYP_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_QZVPD_SMD_Geometry_Optimization = "B3LYP/def2-QZVPD/SMD Geometry Optimization" + B3LYP_def2_QZVPD_SMD_Single_Point = "B3LYP/def2-QZVPD/SMD Single Point" + B3LYP_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/SMD Transition State Geometry Optimization" + B3LYP_def2_QZVPD_SMD_Unknown = "B3LYP/def2-QZVPD/SMD Unknown" + B3LYP_def2_QZVPD_VACUUM_Force = "B3LYP/def2-QZVPD/VACUUM Force" + B3LYP_def2_QZVPD_VACUUM_Frequency_Analysis = "B3LYP/def2-QZVPD/VACUUM Frequency Analysis" + B3LYP_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_QZVPD_VACUUM_Geometry_Optimization = "B3LYP/def2-QZVPD/VACUUM Geometry Optimization" + B3LYP_def2_QZVPD_VACUUM_Single_Point = "B3LYP/def2-QZVPD/VACUUM Single Point" + B3LYP_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/VACUUM Transition State Geometry Optimization" + B3LYP_def2_QZVPD_VACUUM_Unknown = "B3LYP/def2-QZVPD/VACUUM Unknown" + B3LYP_def2_QZVPPD_PCM_Force = "B3LYP/def2-QZVPPD/PCM Force" + B3LYP_def2_QZVPPD_PCM_Frequency_Analysis = "B3LYP/def2-QZVPPD/PCM Frequency Analysis" + B3LYP_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_QZVPPD_PCM_Geometry_Optimization = "B3LYP/def2-QZVPPD/PCM Geometry Optimization" + B3LYP_def2_QZVPPD_PCM_Single_Point = "B3LYP/def2-QZVPPD/PCM Single Point" + B3LYP_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/PCM Transition State Geometry Optimization" + B3LYP_def2_QZVPPD_PCM_Unknown = "B3LYP/def2-QZVPPD/PCM Unknown" + B3LYP_def2_QZVPPD_SMD_Force = "B3LYP/def2-QZVPPD/SMD Force" + B3LYP_def2_QZVPPD_SMD_Frequency_Analysis = "B3LYP/def2-QZVPPD/SMD Frequency Analysis" + B3LYP_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_QZVPPD_SMD_Geometry_Optimization = "B3LYP/def2-QZVPPD/SMD Geometry Optimization" + B3LYP_def2_QZVPPD_SMD_Single_Point = "B3LYP/def2-QZVPPD/SMD Single Point" + B3LYP_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/SMD Transition State Geometry Optimization" + B3LYP_def2_QZVPPD_SMD_Unknown = "B3LYP/def2-QZVPPD/SMD Unknown" + B3LYP_def2_QZVPPD_VACUUM_Force = "B3LYP/def2-QZVPPD/VACUUM Force" + B3LYP_def2_QZVPPD_VACUUM_Frequency_Analysis = "B3LYP/def2-QZVPPD/VACUUM Frequency Analysis" + B3LYP_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_QZVPPD_VACUUM_Geometry_Optimization = "B3LYP/def2-QZVPPD/VACUUM Geometry Optimization" + B3LYP_def2_QZVPPD_VACUUM_Single_Point = "B3LYP/def2-QZVPPD/VACUUM Single Point" + B3LYP_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + B3LYP_def2_QZVPPD_VACUUM_Unknown = "B3LYP/def2-QZVPPD/VACUUM Unknown" + B3LYP_def2_SVPD_PCM_Force = "B3LYP/def2-SVPD/PCM Force" + B3LYP_def2_SVPD_PCM_Frequency_Analysis = "B3LYP/def2-SVPD/PCM Frequency Analysis" + B3LYP_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_SVPD_PCM_Geometry_Optimization = "B3LYP/def2-SVPD/PCM Geometry Optimization" + B3LYP_def2_SVPD_PCM_Single_Point = "B3LYP/def2-SVPD/PCM Single Point" + B3LYP_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/PCM Transition State Geometry Optimization" + B3LYP_def2_SVPD_PCM_Unknown = "B3LYP/def2-SVPD/PCM Unknown" + B3LYP_def2_SVPD_SMD_Force = "B3LYP/def2-SVPD/SMD Force" + B3LYP_def2_SVPD_SMD_Frequency_Analysis = "B3LYP/def2-SVPD/SMD Frequency Analysis" + B3LYP_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_SVPD_SMD_Geometry_Optimization = "B3LYP/def2-SVPD/SMD Geometry Optimization" + B3LYP_def2_SVPD_SMD_Single_Point = "B3LYP/def2-SVPD/SMD Single Point" + B3LYP_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/SMD Transition State Geometry Optimization" + B3LYP_def2_SVPD_SMD_Unknown = "B3LYP/def2-SVPD/SMD Unknown" + B3LYP_def2_SVPD_VACUUM_Force = "B3LYP/def2-SVPD/VACUUM Force" + B3LYP_def2_SVPD_VACUUM_Frequency_Analysis = "B3LYP/def2-SVPD/VACUUM Frequency Analysis" + B3LYP_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_SVPD_VACUUM_Geometry_Optimization = "B3LYP/def2-SVPD/VACUUM Geometry Optimization" + B3LYP_def2_SVPD_VACUUM_Single_Point = "B3LYP/def2-SVPD/VACUUM Single Point" + B3LYP_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/VACUUM Transition State Geometry Optimization" + B3LYP_def2_SVPD_VACUUM_Unknown = "B3LYP/def2-SVPD/VACUUM Unknown" + B3LYP_def2_TZVPD_PCM_Force = "B3LYP/def2-TZVPD/PCM Force" + B3LYP_def2_TZVPD_PCM_Frequency_Analysis = "B3LYP/def2-TZVPD/PCM Frequency Analysis" + B3LYP_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVPD_PCM_Geometry_Optimization = "B3LYP/def2-TZVPD/PCM Geometry Optimization" + B3LYP_def2_TZVPD_PCM_Single_Point = "B3LYP/def2-TZVPD/PCM Single Point" + B3LYP_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/PCM Transition State Geometry Optimization" + B3LYP_def2_TZVPD_PCM_Unknown = "B3LYP/def2-TZVPD/PCM Unknown" + B3LYP_def2_TZVPD_SMD_Force = "B3LYP/def2-TZVPD/SMD Force" + B3LYP_def2_TZVPD_SMD_Frequency_Analysis = "B3LYP/def2-TZVPD/SMD Frequency Analysis" + B3LYP_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVPD_SMD_Geometry_Optimization = "B3LYP/def2-TZVPD/SMD Geometry Optimization" + B3LYP_def2_TZVPD_SMD_Single_Point = "B3LYP/def2-TZVPD/SMD Single Point" + B3LYP_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/SMD Transition State Geometry Optimization" + B3LYP_def2_TZVPD_SMD_Unknown = "B3LYP/def2-TZVPD/SMD Unknown" + B3LYP_def2_TZVPD_VACUUM_Force = "B3LYP/def2-TZVPD/VACUUM Force" + B3LYP_def2_TZVPD_VACUUM_Frequency_Analysis = "B3LYP/def2-TZVPD/VACUUM Frequency Analysis" + B3LYP_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVPD_VACUUM_Geometry_Optimization = "B3LYP/def2-TZVPD/VACUUM Geometry Optimization" + B3LYP_def2_TZVPD_VACUUM_Single_Point = "B3LYP/def2-TZVPD/VACUUM Single Point" + B3LYP_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/VACUUM Transition State Geometry Optimization" + B3LYP_def2_TZVPD_VACUUM_Unknown = "B3LYP/def2-TZVPD/VACUUM Unknown" + B3LYP_def2_TZVPPD_PCM_Force = "B3LYP/def2-TZVPPD/PCM Force" + B3LYP_def2_TZVPPD_PCM_Frequency_Analysis = "B3LYP/def2-TZVPPD/PCM Frequency Analysis" + B3LYP_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVPPD_PCM_Geometry_Optimization = "B3LYP/def2-TZVPPD/PCM Geometry Optimization" + B3LYP_def2_TZVPPD_PCM_Single_Point = "B3LYP/def2-TZVPPD/PCM Single Point" + B3LYP_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/PCM Transition State Geometry Optimization" + B3LYP_def2_TZVPPD_PCM_Unknown = "B3LYP/def2-TZVPPD/PCM Unknown" + B3LYP_def2_TZVPPD_SMD_Force = "B3LYP/def2-TZVPPD/SMD Force" + B3LYP_def2_TZVPPD_SMD_Frequency_Analysis = "B3LYP/def2-TZVPPD/SMD Frequency Analysis" + B3LYP_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVPPD_SMD_Geometry_Optimization = "B3LYP/def2-TZVPPD/SMD Geometry Optimization" + B3LYP_def2_TZVPPD_SMD_Single_Point = "B3LYP/def2-TZVPPD/SMD Single Point" + B3LYP_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/SMD Transition State Geometry Optimization" + B3LYP_def2_TZVPPD_SMD_Unknown = "B3LYP/def2-TZVPPD/SMD Unknown" + B3LYP_def2_TZVPPD_VACUUM_Force = "B3LYP/def2-TZVPPD/VACUUM Force" + B3LYP_def2_TZVPPD_VACUUM_Frequency_Analysis = "B3LYP/def2-TZVPPD/VACUUM Frequency Analysis" + B3LYP_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVPPD_VACUUM_Geometry_Optimization = "B3LYP/def2-TZVPPD/VACUUM Geometry Optimization" + B3LYP_def2_TZVPPD_VACUUM_Single_Point = "B3LYP/def2-TZVPPD/VACUUM Single Point" + B3LYP_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + B3LYP_def2_TZVPPD_VACUUM_Unknown = "B3LYP/def2-TZVPPD/VACUUM Unknown" + B3LYP_def2_TZVPP_PCM_Force = "B3LYP/def2-TZVPP/PCM Force" + B3LYP_def2_TZVPP_PCM_Frequency_Analysis = "B3LYP/def2-TZVPP/PCM Frequency Analysis" + B3LYP_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVPP_PCM_Geometry_Optimization = "B3LYP/def2-TZVPP/PCM Geometry Optimization" + B3LYP_def2_TZVPP_PCM_Single_Point = "B3LYP/def2-TZVPP/PCM Single Point" + B3LYP_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/PCM Transition State Geometry Optimization" + B3LYP_def2_TZVPP_PCM_Unknown = "B3LYP/def2-TZVPP/PCM Unknown" + B3LYP_def2_TZVPP_SMD_Force = "B3LYP/def2-TZVPP/SMD Force" + B3LYP_def2_TZVPP_SMD_Frequency_Analysis = "B3LYP/def2-TZVPP/SMD Frequency Analysis" + B3LYP_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVPP_SMD_Geometry_Optimization = "B3LYP/def2-TZVPP/SMD Geometry Optimization" + B3LYP_def2_TZVPP_SMD_Single_Point = "B3LYP/def2-TZVPP/SMD Single Point" + B3LYP_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/SMD Transition State Geometry Optimization" + B3LYP_def2_TZVPP_SMD_Unknown = "B3LYP/def2-TZVPP/SMD Unknown" + B3LYP_def2_TZVPP_VACUUM_Force = "B3LYP/def2-TZVPP/VACUUM Force" + B3LYP_def2_TZVPP_VACUUM_Frequency_Analysis = "B3LYP/def2-TZVPP/VACUUM Frequency Analysis" + B3LYP_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVPP_VACUUM_Geometry_Optimization = "B3LYP/def2-TZVPP/VACUUM Geometry Optimization" + B3LYP_def2_TZVPP_VACUUM_Single_Point = "B3LYP/def2-TZVPP/VACUUM Single Point" + B3LYP_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/VACUUM Transition State Geometry Optimization" + B3LYP_def2_TZVPP_VACUUM_Unknown = "B3LYP/def2-TZVPP/VACUUM Unknown" + B3LYP_def2_TZVP_PCM_Force = "B3LYP/def2-TZVP/PCM Force" + B3LYP_def2_TZVP_PCM_Frequency_Analysis = "B3LYP/def2-TZVP/PCM Frequency Analysis" + B3LYP_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVP_PCM_Geometry_Optimization = "B3LYP/def2-TZVP/PCM Geometry Optimization" + B3LYP_def2_TZVP_PCM_Single_Point = "B3LYP/def2-TZVP/PCM Single Point" + B3LYP_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/PCM Transition State Geometry Optimization" + B3LYP_def2_TZVP_PCM_Unknown = "B3LYP/def2-TZVP/PCM Unknown" + B3LYP_def2_TZVP_SMD_Force = "B3LYP/def2-TZVP/SMD Force" + B3LYP_def2_TZVP_SMD_Frequency_Analysis = "B3LYP/def2-TZVP/SMD Frequency Analysis" + B3LYP_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVP_SMD_Geometry_Optimization = "B3LYP/def2-TZVP/SMD Geometry Optimization" + B3LYP_def2_TZVP_SMD_Single_Point = "B3LYP/def2-TZVP/SMD Single Point" + B3LYP_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/SMD Transition State Geometry Optimization" + B3LYP_def2_TZVP_SMD_Unknown = "B3LYP/def2-TZVP/SMD Unknown" + B3LYP_def2_TZVP_VACUUM_Force = "B3LYP/def2-TZVP/VACUUM Force" + B3LYP_def2_TZVP_VACUUM_Frequency_Analysis = "B3LYP/def2-TZVP/VACUUM Frequency Analysis" + B3LYP_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + B3LYP_def2_TZVP_VACUUM_Geometry_Optimization = "B3LYP/def2-TZVP/VACUUM Geometry Optimization" + B3LYP_def2_TZVP_VACUUM_Single_Point = "B3LYP/def2-TZVP/VACUUM Single Point" + B3LYP_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/VACUUM Transition State Geometry Optimization" + B3LYP_def2_TZVP_VACUUM_Unknown = "B3LYP/def2-TZVP/VACUUM Unknown" + B97M_V_6_31g_d_PCM_Force = "B97M-V/6-31g*/PCM Force" + B97M_V_6_31g_d_PCM_Frequency_Analysis = "B97M-V/6-31g*/PCM Frequency Analysis" + B97M_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/6-31g*/PCM Frequency Flattening Geometry Optimization" + B97M_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_V_6_31g_d_PCM_Geometry_Optimization = "B97M-V/6-31g*/PCM Geometry Optimization" + B97M_V_6_31g_d_PCM_Single_Point = "B97M-V/6-31g*/PCM Single Point" + B97M_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/PCM Transition State Geometry Optimization" + B97M_V_6_31g_d_PCM_Unknown = "B97M-V/6-31g*/PCM Unknown" + B97M_V_6_31g_d_SMD_Force = "B97M-V/6-31g*/SMD Force" + B97M_V_6_31g_d_SMD_Frequency_Analysis = "B97M-V/6-31g*/SMD Frequency Analysis" + B97M_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/6-31g*/SMD Frequency Flattening Geometry Optimization" + B97M_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_V_6_31g_d_SMD_Geometry_Optimization = "B97M-V/6-31g*/SMD Geometry Optimization" + B97M_V_6_31g_d_SMD_Single_Point = "B97M-V/6-31g*/SMD Single Point" + B97M_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/SMD Transition State Geometry Optimization" + B97M_V_6_31g_d_SMD_Unknown = "B97M-V/6-31g*/SMD Unknown" + B97M_V_6_31g_d_VACUUM_Force = "B97M-V/6-31g*/VACUUM Force" + B97M_V_6_31g_d_VACUUM_Frequency_Analysis = "B97M-V/6-31g*/VACUUM Frequency Analysis" + B97M_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_V_6_31g_d_VACUUM_Geometry_Optimization = "B97M-V/6-31g*/VACUUM Geometry Optimization" + B97M_V_6_31g_d_VACUUM_Single_Point = "B97M-V/6-31g*/VACUUM Single Point" + B97M_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/VACUUM Transition State Geometry Optimization" + B97M_V_6_31g_d_VACUUM_Unknown = "B97M-V/6-31g*/VACUUM Unknown" + B97M_V_def2_QZVPD_PCM_Force = "B97M-V/def2-QZVPD/PCM Force" + B97M_V_def2_QZVPD_PCM_Frequency_Analysis = "B97M-V/def2-QZVPD/PCM Frequency Analysis" + B97M_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_QZVPD_PCM_Geometry_Optimization = "B97M-V/def2-QZVPD/PCM Geometry Optimization" + B97M_V_def2_QZVPD_PCM_Single_Point = "B97M-V/def2-QZVPD/PCM Single Point" + B97M_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/PCM Transition State Geometry Optimization" + B97M_V_def2_QZVPD_PCM_Unknown = "B97M-V/def2-QZVPD/PCM Unknown" + B97M_V_def2_QZVPD_SMD_Force = "B97M-V/def2-QZVPD/SMD Force" + B97M_V_def2_QZVPD_SMD_Frequency_Analysis = "B97M-V/def2-QZVPD/SMD Frequency Analysis" + B97M_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_QZVPD_SMD_Geometry_Optimization = "B97M-V/def2-QZVPD/SMD Geometry Optimization" + B97M_V_def2_QZVPD_SMD_Single_Point = "B97M-V/def2-QZVPD/SMD Single Point" + B97M_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/SMD Transition State Geometry Optimization" + B97M_V_def2_QZVPD_SMD_Unknown = "B97M-V/def2-QZVPD/SMD Unknown" + B97M_V_def2_QZVPD_VACUUM_Force = "B97M-V/def2-QZVPD/VACUUM Force" + B97M_V_def2_QZVPD_VACUUM_Frequency_Analysis = "B97M-V/def2-QZVPD/VACUUM Frequency Analysis" + B97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_QZVPD_VACUUM_Geometry_Optimization = "B97M-V/def2-QZVPD/VACUUM Geometry Optimization" + B97M_V_def2_QZVPD_VACUUM_Single_Point = "B97M-V/def2-QZVPD/VACUUM Single Point" + B97M_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" + B97M_V_def2_QZVPD_VACUUM_Unknown = "B97M-V/def2-QZVPD/VACUUM Unknown" + B97M_V_def2_QZVPPD_PCM_Force = "B97M-V/def2-QZVPPD/PCM Force" + B97M_V_def2_QZVPPD_PCM_Frequency_Analysis = "B97M-V/def2-QZVPPD/PCM Frequency Analysis" + B97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_QZVPPD_PCM_Geometry_Optimization = "B97M-V/def2-QZVPPD/PCM Geometry Optimization" + B97M_V_def2_QZVPPD_PCM_Single_Point = "B97M-V/def2-QZVPPD/PCM Single Point" + B97M_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/PCM Transition State Geometry Optimization" + B97M_V_def2_QZVPPD_PCM_Unknown = "B97M-V/def2-QZVPPD/PCM Unknown" + B97M_V_def2_QZVPPD_SMD_Force = "B97M-V/def2-QZVPPD/SMD Force" + B97M_V_def2_QZVPPD_SMD_Frequency_Analysis = "B97M-V/def2-QZVPPD/SMD Frequency Analysis" + B97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_QZVPPD_SMD_Geometry_Optimization = "B97M-V/def2-QZVPPD/SMD Geometry Optimization" + B97M_V_def2_QZVPPD_SMD_Single_Point = "B97M-V/def2-QZVPPD/SMD Single Point" + B97M_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/SMD Transition State Geometry Optimization" + B97M_V_def2_QZVPPD_SMD_Unknown = "B97M-V/def2-QZVPPD/SMD Unknown" + B97M_V_def2_QZVPPD_VACUUM_Force = "B97M-V/def2-QZVPPD/VACUUM Force" + B97M_V_def2_QZVPPD_VACUUM_Frequency_Analysis = "B97M-V/def2-QZVPPD/VACUUM Frequency Analysis" + B97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_QZVPPD_VACUUM_Geometry_Optimization = "B97M-V/def2-QZVPPD/VACUUM Geometry Optimization" + B97M_V_def2_QZVPPD_VACUUM_Single_Point = "B97M-V/def2-QZVPPD/VACUUM Single Point" + B97M_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + B97M_V_def2_QZVPPD_VACUUM_Unknown = "B97M-V/def2-QZVPPD/VACUUM Unknown" + B97M_V_def2_SVPD_PCM_Force = "B97M-V/def2-SVPD/PCM Force" + B97M_V_def2_SVPD_PCM_Frequency_Analysis = "B97M-V/def2-SVPD/PCM Frequency Analysis" + B97M_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_SVPD_PCM_Geometry_Optimization = "B97M-V/def2-SVPD/PCM Geometry Optimization" + B97M_V_def2_SVPD_PCM_Single_Point = "B97M-V/def2-SVPD/PCM Single Point" + B97M_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/PCM Transition State Geometry Optimization" + B97M_V_def2_SVPD_PCM_Unknown = "B97M-V/def2-SVPD/PCM Unknown" + B97M_V_def2_SVPD_SMD_Force = "B97M-V/def2-SVPD/SMD Force" + B97M_V_def2_SVPD_SMD_Frequency_Analysis = "B97M-V/def2-SVPD/SMD Frequency Analysis" + B97M_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_SVPD_SMD_Geometry_Optimization = "B97M-V/def2-SVPD/SMD Geometry Optimization" + B97M_V_def2_SVPD_SMD_Single_Point = "B97M-V/def2-SVPD/SMD Single Point" + B97M_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/SMD Transition State Geometry Optimization" + B97M_V_def2_SVPD_SMD_Unknown = "B97M-V/def2-SVPD/SMD Unknown" + B97M_V_def2_SVPD_VACUUM_Force = "B97M-V/def2-SVPD/VACUUM Force" + B97M_V_def2_SVPD_VACUUM_Frequency_Analysis = "B97M-V/def2-SVPD/VACUUM Frequency Analysis" + B97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_SVPD_VACUUM_Geometry_Optimization = "B97M-V/def2-SVPD/VACUUM Geometry Optimization" + B97M_V_def2_SVPD_VACUUM_Single_Point = "B97M-V/def2-SVPD/VACUUM Single Point" + B97M_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/VACUUM Transition State Geometry Optimization" + B97M_V_def2_SVPD_VACUUM_Unknown = "B97M-V/def2-SVPD/VACUUM Unknown" + B97M_V_def2_TZVPD_PCM_Force = "B97M-V/def2-TZVPD/PCM Force" + B97M_V_def2_TZVPD_PCM_Frequency_Analysis = "B97M-V/def2-TZVPD/PCM Frequency Analysis" + B97M_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVPD_PCM_Geometry_Optimization = "B97M-V/def2-TZVPD/PCM Geometry Optimization" + B97M_V_def2_TZVPD_PCM_Single_Point = "B97M-V/def2-TZVPD/PCM Single Point" + B97M_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/PCM Transition State Geometry Optimization" + B97M_V_def2_TZVPD_PCM_Unknown = "B97M-V/def2-TZVPD/PCM Unknown" + B97M_V_def2_TZVPD_SMD_Force = "B97M-V/def2-TZVPD/SMD Force" + B97M_V_def2_TZVPD_SMD_Frequency_Analysis = "B97M-V/def2-TZVPD/SMD Frequency Analysis" + B97M_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVPD_SMD_Geometry_Optimization = "B97M-V/def2-TZVPD/SMD Geometry Optimization" + B97M_V_def2_TZVPD_SMD_Single_Point = "B97M-V/def2-TZVPD/SMD Single Point" + B97M_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/SMD Transition State Geometry Optimization" + B97M_V_def2_TZVPD_SMD_Unknown = "B97M-V/def2-TZVPD/SMD Unknown" + B97M_V_def2_TZVPD_VACUUM_Force = "B97M-V/def2-TZVPD/VACUUM Force" + B97M_V_def2_TZVPD_VACUUM_Frequency_Analysis = "B97M-V/def2-TZVPD/VACUUM Frequency Analysis" + B97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVPD_VACUUM_Geometry_Optimization = "B97M-V/def2-TZVPD/VACUUM Geometry Optimization" + B97M_V_def2_TZVPD_VACUUM_Single_Point = "B97M-V/def2-TZVPD/VACUUM Single Point" + B97M_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" + B97M_V_def2_TZVPD_VACUUM_Unknown = "B97M-V/def2-TZVPD/VACUUM Unknown" + B97M_V_def2_TZVPPD_PCM_Force = "B97M-V/def2-TZVPPD/PCM Force" + B97M_V_def2_TZVPPD_PCM_Frequency_Analysis = "B97M-V/def2-TZVPPD/PCM Frequency Analysis" + B97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVPPD_PCM_Geometry_Optimization = "B97M-V/def2-TZVPPD/PCM Geometry Optimization" + B97M_V_def2_TZVPPD_PCM_Single_Point = "B97M-V/def2-TZVPPD/PCM Single Point" + B97M_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/PCM Transition State Geometry Optimization" + B97M_V_def2_TZVPPD_PCM_Unknown = "B97M-V/def2-TZVPPD/PCM Unknown" + B97M_V_def2_TZVPPD_SMD_Force = "B97M-V/def2-TZVPPD/SMD Force" + B97M_V_def2_TZVPPD_SMD_Frequency_Analysis = "B97M-V/def2-TZVPPD/SMD Frequency Analysis" + B97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVPPD_SMD_Geometry_Optimization = "B97M-V/def2-TZVPPD/SMD Geometry Optimization" + B97M_V_def2_TZVPPD_SMD_Single_Point = "B97M-V/def2-TZVPPD/SMD Single Point" + B97M_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/SMD Transition State Geometry Optimization" + B97M_V_def2_TZVPPD_SMD_Unknown = "B97M-V/def2-TZVPPD/SMD Unknown" + B97M_V_def2_TZVPPD_VACUUM_Force = "B97M-V/def2-TZVPPD/VACUUM Force" + B97M_V_def2_TZVPPD_VACUUM_Frequency_Analysis = "B97M-V/def2-TZVPPD/VACUUM Frequency Analysis" + B97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVPPD_VACUUM_Geometry_Optimization = "B97M-V/def2-TZVPPD/VACUUM Geometry Optimization" + B97M_V_def2_TZVPPD_VACUUM_Single_Point = "B97M-V/def2-TZVPPD/VACUUM Single Point" + B97M_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + B97M_V_def2_TZVPPD_VACUUM_Unknown = "B97M-V/def2-TZVPPD/VACUUM Unknown" + B97M_V_def2_TZVPP_PCM_Force = "B97M-V/def2-TZVPP/PCM Force" + B97M_V_def2_TZVPP_PCM_Frequency_Analysis = "B97M-V/def2-TZVPP/PCM Frequency Analysis" + B97M_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVPP_PCM_Geometry_Optimization = "B97M-V/def2-TZVPP/PCM Geometry Optimization" + B97M_V_def2_TZVPP_PCM_Single_Point = "B97M-V/def2-TZVPP/PCM Single Point" + B97M_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/PCM Transition State Geometry Optimization" + B97M_V_def2_TZVPP_PCM_Unknown = "B97M-V/def2-TZVPP/PCM Unknown" + B97M_V_def2_TZVPP_SMD_Force = "B97M-V/def2-TZVPP/SMD Force" + B97M_V_def2_TZVPP_SMD_Frequency_Analysis = "B97M-V/def2-TZVPP/SMD Frequency Analysis" + B97M_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVPP_SMD_Geometry_Optimization = "B97M-V/def2-TZVPP/SMD Geometry Optimization" + B97M_V_def2_TZVPP_SMD_Single_Point = "B97M-V/def2-TZVPP/SMD Single Point" + B97M_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/SMD Transition State Geometry Optimization" + B97M_V_def2_TZVPP_SMD_Unknown = "B97M-V/def2-TZVPP/SMD Unknown" + B97M_V_def2_TZVPP_VACUUM_Force = "B97M-V/def2-TZVPP/VACUUM Force" + B97M_V_def2_TZVPP_VACUUM_Frequency_Analysis = "B97M-V/def2-TZVPP/VACUUM Frequency Analysis" + B97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVPP_VACUUM_Geometry_Optimization = "B97M-V/def2-TZVPP/VACUUM Geometry Optimization" + B97M_V_def2_TZVPP_VACUUM_Single_Point = "B97M-V/def2-TZVPP/VACUUM Single Point" + B97M_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" + B97M_V_def2_TZVPP_VACUUM_Unknown = "B97M-V/def2-TZVPP/VACUUM Unknown" + B97M_V_def2_TZVP_PCM_Force = "B97M-V/def2-TZVP/PCM Force" + B97M_V_def2_TZVP_PCM_Frequency_Analysis = "B97M-V/def2-TZVP/PCM Frequency Analysis" + B97M_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVP_PCM_Geometry_Optimization = "B97M-V/def2-TZVP/PCM Geometry Optimization" + B97M_V_def2_TZVP_PCM_Single_Point = "B97M-V/def2-TZVP/PCM Single Point" + B97M_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/PCM Transition State Geometry Optimization" + B97M_V_def2_TZVP_PCM_Unknown = "B97M-V/def2-TZVP/PCM Unknown" + B97M_V_def2_TZVP_SMD_Force = "B97M-V/def2-TZVP/SMD Force" + B97M_V_def2_TZVP_SMD_Frequency_Analysis = "B97M-V/def2-TZVP/SMD Frequency Analysis" + B97M_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVP_SMD_Geometry_Optimization = "B97M-V/def2-TZVP/SMD Geometry Optimization" + B97M_V_def2_TZVP_SMD_Single_Point = "B97M-V/def2-TZVP/SMD Single Point" + B97M_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/SMD Transition State Geometry Optimization" + B97M_V_def2_TZVP_SMD_Unknown = "B97M-V/def2-TZVP/SMD Unknown" + B97M_V_def2_TZVP_VACUUM_Force = "B97M-V/def2-TZVP/VACUUM Force" + B97M_V_def2_TZVP_VACUUM_Frequency_Analysis = "B97M-V/def2-TZVP/VACUUM Frequency Analysis" + B97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_V_def2_TZVP_VACUUM_Geometry_Optimization = "B97M-V/def2-TZVP/VACUUM Geometry Optimization" + B97M_V_def2_TZVP_VACUUM_Single_Point = "B97M-V/def2-TZVP/VACUUM Single Point" + B97M_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/VACUUM Transition State Geometry Optimization" + B97M_V_def2_TZVP_VACUUM_Unknown = "B97M-V/def2-TZVP/VACUUM Unknown" + B97M_rV_6_31g_d_PCM_Force = "B97M-rV/6-31g*/PCM Force" + B97M_rV_6_31g_d_PCM_Frequency_Analysis = "B97M-rV/6-31g*/PCM Frequency Analysis" + B97M_rV_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/6-31g*/PCM Frequency Flattening Geometry Optimization" + B97M_rV_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_6_31g_d_PCM_Geometry_Optimization = "B97M-rV/6-31g*/PCM Geometry Optimization" + B97M_rV_6_31g_d_PCM_Single_Point = "B97M-rV/6-31g*/PCM Single Point" + B97M_rV_6_31g_d_PCM_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/PCM Transition State Geometry Optimization" + B97M_rV_6_31g_d_PCM_Unknown = "B97M-rV/6-31g*/PCM Unknown" + B97M_rV_6_31g_d_SMD_Force = "B97M-rV/6-31g*/SMD Force" + B97M_rV_6_31g_d_SMD_Frequency_Analysis = "B97M-rV/6-31g*/SMD Frequency Analysis" + B97M_rV_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/6-31g*/SMD Frequency Flattening Geometry Optimization" + B97M_rV_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_rV_6_31g_d_SMD_Geometry_Optimization = "B97M-rV/6-31g*/SMD Geometry Optimization" + B97M_rV_6_31g_d_SMD_Single_Point = "B97M-rV/6-31g*/SMD Single Point" + B97M_rV_6_31g_d_SMD_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/SMD Transition State Geometry Optimization" + B97M_rV_6_31g_d_SMD_Unknown = "B97M-rV/6-31g*/SMD Unknown" + B97M_rV_6_31g_d_VACUUM_Force = "B97M-rV/6-31g*/VACUUM Force" + B97M_rV_6_31g_d_VACUUM_Frequency_Analysis = "B97M-rV/6-31g*/VACUUM Frequency Analysis" + B97M_rV_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_6_31g_d_VACUUM_Geometry_Optimization = "B97M-rV/6-31g*/VACUUM Geometry Optimization" + B97M_rV_6_31g_d_VACUUM_Single_Point = "B97M-rV/6-31g*/VACUUM Single Point" + B97M_rV_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/VACUUM Transition State Geometry Optimization" + B97M_rV_6_31g_d_VACUUM_Unknown = "B97M-rV/6-31g*/VACUUM Unknown" + B97M_rV_def2_QZVPD_PCM_Force = "B97M-rV/def2-QZVPD/PCM Force" + B97M_rV_def2_QZVPD_PCM_Frequency_Analysis = "B97M-rV/def2-QZVPD/PCM Frequency Analysis" + B97M_rV_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_QZVPD_PCM_Geometry_Optimization = "B97M-rV/def2-QZVPD/PCM Geometry Optimization" + B97M_rV_def2_QZVPD_PCM_Single_Point = "B97M-rV/def2-QZVPD/PCM Single Point" + B97M_rV_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/PCM Transition State Geometry Optimization" + B97M_rV_def2_QZVPD_PCM_Unknown = "B97M-rV/def2-QZVPD/PCM Unknown" + B97M_rV_def2_QZVPD_SMD_Force = "B97M-rV/def2-QZVPD/SMD Force" + B97M_rV_def2_QZVPD_SMD_Frequency_Analysis = "B97M-rV/def2-QZVPD/SMD Frequency Analysis" + B97M_rV_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_QZVPD_SMD_Geometry_Optimization = "B97M-rV/def2-QZVPD/SMD Geometry Optimization" + B97M_rV_def2_QZVPD_SMD_Single_Point = "B97M-rV/def2-QZVPD/SMD Single Point" + B97M_rV_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/SMD Transition State Geometry Optimization" + B97M_rV_def2_QZVPD_SMD_Unknown = "B97M-rV/def2-QZVPD/SMD Unknown" + B97M_rV_def2_QZVPD_VACUUM_Force = "B97M-rV/def2-QZVPD/VACUUM Force" + B97M_rV_def2_QZVPD_VACUUM_Frequency_Analysis = "B97M-rV/def2-QZVPD/VACUUM Frequency Analysis" + B97M_rV_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_QZVPD_VACUUM_Geometry_Optimization = "B97M-rV/def2-QZVPD/VACUUM Geometry Optimization" + B97M_rV_def2_QZVPD_VACUUM_Single_Point = "B97M-rV/def2-QZVPD/VACUUM Single Point" + B97M_rV_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_QZVPD_VACUUM_Unknown = "B97M-rV/def2-QZVPD/VACUUM Unknown" + B97M_rV_def2_QZVPPD_PCM_Force = "B97M-rV/def2-QZVPPD/PCM Force" + B97M_rV_def2_QZVPPD_PCM_Frequency_Analysis = "B97M-rV/def2-QZVPPD/PCM Frequency Analysis" + B97M_rV_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_QZVPPD_PCM_Geometry_Optimization = "B97M-rV/def2-QZVPPD/PCM Geometry Optimization" + B97M_rV_def2_QZVPPD_PCM_Single_Point = "B97M-rV/def2-QZVPPD/PCM Single Point" + B97M_rV_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/PCM Transition State Geometry Optimization" + B97M_rV_def2_QZVPPD_PCM_Unknown = "B97M-rV/def2-QZVPPD/PCM Unknown" + B97M_rV_def2_QZVPPD_SMD_Force = "B97M-rV/def2-QZVPPD/SMD Force" + B97M_rV_def2_QZVPPD_SMD_Frequency_Analysis = "B97M-rV/def2-QZVPPD/SMD Frequency Analysis" + B97M_rV_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_QZVPPD_SMD_Geometry_Optimization = "B97M-rV/def2-QZVPPD/SMD Geometry Optimization" + B97M_rV_def2_QZVPPD_SMD_Single_Point = "B97M-rV/def2-QZVPPD/SMD Single Point" + B97M_rV_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/SMD Transition State Geometry Optimization" + B97M_rV_def2_QZVPPD_SMD_Unknown = "B97M-rV/def2-QZVPPD/SMD Unknown" + B97M_rV_def2_QZVPPD_VACUUM_Force = "B97M-rV/def2-QZVPPD/VACUUM Force" + B97M_rV_def2_QZVPPD_VACUUM_Frequency_Analysis = "B97M-rV/def2-QZVPPD/VACUUM Frequency Analysis" + B97M_rV_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_QZVPPD_VACUUM_Geometry_Optimization = "B97M-rV/def2-QZVPPD/VACUUM Geometry Optimization" + B97M_rV_def2_QZVPPD_VACUUM_Single_Point = "B97M-rV/def2-QZVPPD/VACUUM Single Point" + B97M_rV_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_QZVPPD_VACUUM_Unknown = "B97M-rV/def2-QZVPPD/VACUUM Unknown" + B97M_rV_def2_SVPD_PCM_Force = "B97M-rV/def2-SVPD/PCM Force" + B97M_rV_def2_SVPD_PCM_Frequency_Analysis = "B97M-rV/def2-SVPD/PCM Frequency Analysis" + B97M_rV_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_SVPD_PCM_Geometry_Optimization = "B97M-rV/def2-SVPD/PCM Geometry Optimization" + B97M_rV_def2_SVPD_PCM_Single_Point = "B97M-rV/def2-SVPD/PCM Single Point" + B97M_rV_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/PCM Transition State Geometry Optimization" + B97M_rV_def2_SVPD_PCM_Unknown = "B97M-rV/def2-SVPD/PCM Unknown" + B97M_rV_def2_SVPD_SMD_Force = "B97M-rV/def2-SVPD/SMD Force" + B97M_rV_def2_SVPD_SMD_Frequency_Analysis = "B97M-rV/def2-SVPD/SMD Frequency Analysis" + B97M_rV_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_SVPD_SMD_Geometry_Optimization = "B97M-rV/def2-SVPD/SMD Geometry Optimization" + B97M_rV_def2_SVPD_SMD_Single_Point = "B97M-rV/def2-SVPD/SMD Single Point" + B97M_rV_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/SMD Transition State Geometry Optimization" + B97M_rV_def2_SVPD_SMD_Unknown = "B97M-rV/def2-SVPD/SMD Unknown" + B97M_rV_def2_SVPD_VACUUM_Force = "B97M-rV/def2-SVPD/VACUUM Force" + B97M_rV_def2_SVPD_VACUUM_Frequency_Analysis = "B97M-rV/def2-SVPD/VACUUM Frequency Analysis" + B97M_rV_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_SVPD_VACUUM_Geometry_Optimization = "B97M-rV/def2-SVPD/VACUUM Geometry Optimization" + B97M_rV_def2_SVPD_VACUUM_Single_Point = "B97M-rV/def2-SVPD/VACUUM Single Point" + B97M_rV_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_SVPD_VACUUM_Unknown = "B97M-rV/def2-SVPD/VACUUM Unknown" + B97M_rV_def2_TZVPD_PCM_Force = "B97M-rV/def2-TZVPD/PCM Force" + B97M_rV_def2_TZVPD_PCM_Frequency_Analysis = "B97M-rV/def2-TZVPD/PCM Frequency Analysis" + B97M_rV_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVPD_PCM_Geometry_Optimization = "B97M-rV/def2-TZVPD/PCM Geometry Optimization" + B97M_rV_def2_TZVPD_PCM_Single_Point = "B97M-rV/def2-TZVPD/PCM Single Point" + B97M_rV_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/PCM Transition State Geometry Optimization" + B97M_rV_def2_TZVPD_PCM_Unknown = "B97M-rV/def2-TZVPD/PCM Unknown" + B97M_rV_def2_TZVPD_SMD_Force = "B97M-rV/def2-TZVPD/SMD Force" + B97M_rV_def2_TZVPD_SMD_Frequency_Analysis = "B97M-rV/def2-TZVPD/SMD Frequency Analysis" + B97M_rV_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVPD_SMD_Geometry_Optimization = "B97M-rV/def2-TZVPD/SMD Geometry Optimization" + B97M_rV_def2_TZVPD_SMD_Single_Point = "B97M-rV/def2-TZVPD/SMD Single Point" + B97M_rV_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/SMD Transition State Geometry Optimization" + B97M_rV_def2_TZVPD_SMD_Unknown = "B97M-rV/def2-TZVPD/SMD Unknown" + B97M_rV_def2_TZVPD_VACUUM_Force = "B97M-rV/def2-TZVPD/VACUUM Force" + B97M_rV_def2_TZVPD_VACUUM_Frequency_Analysis = "B97M-rV/def2-TZVPD/VACUUM Frequency Analysis" + B97M_rV_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVPD_VACUUM_Geometry_Optimization = "B97M-rV/def2-TZVPD/VACUUM Geometry Optimization" + B97M_rV_def2_TZVPD_VACUUM_Single_Point = "B97M-rV/def2-TZVPD/VACUUM Single Point" + B97M_rV_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_TZVPD_VACUUM_Unknown = "B97M-rV/def2-TZVPD/VACUUM Unknown" + B97M_rV_def2_TZVPPD_PCM_Force = "B97M-rV/def2-TZVPPD/PCM Force" + B97M_rV_def2_TZVPPD_PCM_Frequency_Analysis = "B97M-rV/def2-TZVPPD/PCM Frequency Analysis" + B97M_rV_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVPPD_PCM_Geometry_Optimization = "B97M-rV/def2-TZVPPD/PCM Geometry Optimization" + B97M_rV_def2_TZVPPD_PCM_Single_Point = "B97M-rV/def2-TZVPPD/PCM Single Point" + B97M_rV_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/PCM Transition State Geometry Optimization" + B97M_rV_def2_TZVPPD_PCM_Unknown = "B97M-rV/def2-TZVPPD/PCM Unknown" + B97M_rV_def2_TZVPPD_SMD_Force = "B97M-rV/def2-TZVPPD/SMD Force" + B97M_rV_def2_TZVPPD_SMD_Frequency_Analysis = "B97M-rV/def2-TZVPPD/SMD Frequency Analysis" + B97M_rV_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVPPD_SMD_Geometry_Optimization = "B97M-rV/def2-TZVPPD/SMD Geometry Optimization" + B97M_rV_def2_TZVPPD_SMD_Single_Point = "B97M-rV/def2-TZVPPD/SMD Single Point" + B97M_rV_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/SMD Transition State Geometry Optimization" + B97M_rV_def2_TZVPPD_SMD_Unknown = "B97M-rV/def2-TZVPPD/SMD Unknown" + B97M_rV_def2_TZVPPD_VACUUM_Force = "B97M-rV/def2-TZVPPD/VACUUM Force" + B97M_rV_def2_TZVPPD_VACUUM_Frequency_Analysis = "B97M-rV/def2-TZVPPD/VACUUM Frequency Analysis" + B97M_rV_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVPPD_VACUUM_Geometry_Optimization = "B97M-rV/def2-TZVPPD/VACUUM Geometry Optimization" + B97M_rV_def2_TZVPPD_VACUUM_Single_Point = "B97M-rV/def2-TZVPPD/VACUUM Single Point" + B97M_rV_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_TZVPPD_VACUUM_Unknown = "B97M-rV/def2-TZVPPD/VACUUM Unknown" + B97M_rV_def2_TZVPP_PCM_Force = "B97M-rV/def2-TZVPP/PCM Force" + B97M_rV_def2_TZVPP_PCM_Frequency_Analysis = "B97M-rV/def2-TZVPP/PCM Frequency Analysis" + B97M_rV_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVPP_PCM_Geometry_Optimization = "B97M-rV/def2-TZVPP/PCM Geometry Optimization" + B97M_rV_def2_TZVPP_PCM_Single_Point = "B97M-rV/def2-TZVPP/PCM Single Point" + B97M_rV_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/PCM Transition State Geometry Optimization" + B97M_rV_def2_TZVPP_PCM_Unknown = "B97M-rV/def2-TZVPP/PCM Unknown" + B97M_rV_def2_TZVPP_SMD_Force = "B97M-rV/def2-TZVPP/SMD Force" + B97M_rV_def2_TZVPP_SMD_Frequency_Analysis = "B97M-rV/def2-TZVPP/SMD Frequency Analysis" + B97M_rV_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVPP_SMD_Geometry_Optimization = "B97M-rV/def2-TZVPP/SMD Geometry Optimization" + B97M_rV_def2_TZVPP_SMD_Single_Point = "B97M-rV/def2-TZVPP/SMD Single Point" + B97M_rV_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/SMD Transition State Geometry Optimization" + B97M_rV_def2_TZVPP_SMD_Unknown = "B97M-rV/def2-TZVPP/SMD Unknown" + B97M_rV_def2_TZVPP_VACUUM_Force = "B97M-rV/def2-TZVPP/VACUUM Force" + B97M_rV_def2_TZVPP_VACUUM_Frequency_Analysis = "B97M-rV/def2-TZVPP/VACUUM Frequency Analysis" + B97M_rV_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVPP_VACUUM_Geometry_Optimization = "B97M-rV/def2-TZVPP/VACUUM Geometry Optimization" + B97M_rV_def2_TZVPP_VACUUM_Single_Point = "B97M-rV/def2-TZVPP/VACUUM Single Point" + B97M_rV_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_TZVPP_VACUUM_Unknown = "B97M-rV/def2-TZVPP/VACUUM Unknown" + B97M_rV_def2_TZVP_PCM_Force = "B97M-rV/def2-TZVP/PCM Force" + B97M_rV_def2_TZVP_PCM_Frequency_Analysis = "B97M-rV/def2-TZVP/PCM Frequency Analysis" + B97M_rV_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVP_PCM_Geometry_Optimization = "B97M-rV/def2-TZVP/PCM Geometry Optimization" + B97M_rV_def2_TZVP_PCM_Single_Point = "B97M-rV/def2-TZVP/PCM Single Point" + B97M_rV_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/PCM Transition State Geometry Optimization" + B97M_rV_def2_TZVP_PCM_Unknown = "B97M-rV/def2-TZVP/PCM Unknown" + B97M_rV_def2_TZVP_SMD_Force = "B97M-rV/def2-TZVP/SMD Force" + B97M_rV_def2_TZVP_SMD_Frequency_Analysis = "B97M-rV/def2-TZVP/SMD Frequency Analysis" + B97M_rV_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVP_SMD_Geometry_Optimization = "B97M-rV/def2-TZVP/SMD Geometry Optimization" + B97M_rV_def2_TZVP_SMD_Single_Point = "B97M-rV/def2-TZVP/SMD Single Point" + B97M_rV_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/SMD Transition State Geometry Optimization" + B97M_rV_def2_TZVP_SMD_Unknown = "B97M-rV/def2-TZVP/SMD Unknown" + B97M_rV_def2_TZVP_VACUUM_Force = "B97M-rV/def2-TZVP/VACUUM Force" + B97M_rV_def2_TZVP_VACUUM_Frequency_Analysis = "B97M-rV/def2-TZVP/VACUUM Frequency Analysis" + B97M_rV_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97M_rV_def2_TZVP_VACUUM_Geometry_Optimization = "B97M-rV/def2-TZVP/VACUUM Geometry Optimization" + B97M_rV_def2_TZVP_VACUUM_Single_Point = "B97M-rV/def2-TZVP/VACUUM Single Point" + B97M_rV_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_TZVP_VACUUM_Unknown = "B97M-rV/def2-TZVP/VACUUM Unknown" + B97_D3_6_31g_d_PCM_Force = "B97-D3/6-31g*/PCM Force" + B97_D3_6_31g_d_PCM_Frequency_Analysis = "B97-D3/6-31g*/PCM Frequency Analysis" + B97_D3_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/6-31g*/PCM Frequency Flattening Geometry Optimization" + B97_D3_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D3_6_31g_d_PCM_Geometry_Optimization = "B97-D3/6-31g*/PCM Geometry Optimization" + B97_D3_6_31g_d_PCM_Single_Point = "B97-D3/6-31g*/PCM Single Point" + B97_D3_6_31g_d_PCM_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/PCM Transition State Geometry Optimization" + B97_D3_6_31g_d_PCM_Unknown = "B97-D3/6-31g*/PCM Unknown" + B97_D3_6_31g_d_SMD_Force = "B97-D3/6-31g*/SMD Force" + B97_D3_6_31g_d_SMD_Frequency_Analysis = "B97-D3/6-31g*/SMD Frequency Analysis" + B97_D3_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/6-31g*/SMD Frequency Flattening Geometry Optimization" + B97_D3_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D3_6_31g_d_SMD_Geometry_Optimization = "B97-D3/6-31g*/SMD Geometry Optimization" + B97_D3_6_31g_d_SMD_Single_Point = "B97-D3/6-31g*/SMD Single Point" + B97_D3_6_31g_d_SMD_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/SMD Transition State Geometry Optimization" + B97_D3_6_31g_d_SMD_Unknown = "B97-D3/6-31g*/SMD Unknown" + B97_D3_6_31g_d_VACUUM_Force = "B97-D3/6-31g*/VACUUM Force" + B97_D3_6_31g_d_VACUUM_Frequency_Analysis = "B97-D3/6-31g*/VACUUM Frequency Analysis" + B97_D3_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D3_6_31g_d_VACUUM_Geometry_Optimization = "B97-D3/6-31g*/VACUUM Geometry Optimization" + B97_D3_6_31g_d_VACUUM_Single_Point = "B97-D3/6-31g*/VACUUM Single Point" + B97_D3_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/VACUUM Transition State Geometry Optimization" + B97_D3_6_31g_d_VACUUM_Unknown = "B97-D3/6-31g*/VACUUM Unknown" + B97_D3_def2_QZVPD_PCM_Force = "B97-D3/def2-QZVPD/PCM Force" + B97_D3_def2_QZVPD_PCM_Frequency_Analysis = "B97-D3/def2-QZVPD/PCM Frequency Analysis" + B97_D3_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_QZVPD_PCM_Geometry_Optimization = "B97-D3/def2-QZVPD/PCM Geometry Optimization" + B97_D3_def2_QZVPD_PCM_Single_Point = "B97-D3/def2-QZVPD/PCM Single Point" + B97_D3_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/PCM Transition State Geometry Optimization" + B97_D3_def2_QZVPD_PCM_Unknown = "B97-D3/def2-QZVPD/PCM Unknown" + B97_D3_def2_QZVPD_SMD_Force = "B97-D3/def2-QZVPD/SMD Force" + B97_D3_def2_QZVPD_SMD_Frequency_Analysis = "B97-D3/def2-QZVPD/SMD Frequency Analysis" + B97_D3_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_QZVPD_SMD_Geometry_Optimization = "B97-D3/def2-QZVPD/SMD Geometry Optimization" + B97_D3_def2_QZVPD_SMD_Single_Point = "B97-D3/def2-QZVPD/SMD Single Point" + B97_D3_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/SMD Transition State Geometry Optimization" + B97_D3_def2_QZVPD_SMD_Unknown = "B97-D3/def2-QZVPD/SMD Unknown" + B97_D3_def2_QZVPD_VACUUM_Force = "B97-D3/def2-QZVPD/VACUUM Force" + B97_D3_def2_QZVPD_VACUUM_Frequency_Analysis = "B97-D3/def2-QZVPD/VACUUM Frequency Analysis" + B97_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_QZVPD_VACUUM_Geometry_Optimization = "B97-D3/def2-QZVPD/VACUUM Geometry Optimization" + B97_D3_def2_QZVPD_VACUUM_Single_Point = "B97-D3/def2-QZVPD/VACUUM Single Point" + B97_D3_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/VACUUM Transition State Geometry Optimization" + B97_D3_def2_QZVPD_VACUUM_Unknown = "B97-D3/def2-QZVPD/VACUUM Unknown" + B97_D3_def2_QZVPPD_PCM_Force = "B97-D3/def2-QZVPPD/PCM Force" + B97_D3_def2_QZVPPD_PCM_Frequency_Analysis = "B97-D3/def2-QZVPPD/PCM Frequency Analysis" + B97_D3_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_QZVPPD_PCM_Geometry_Optimization = "B97-D3/def2-QZVPPD/PCM Geometry Optimization" + B97_D3_def2_QZVPPD_PCM_Single_Point = "B97-D3/def2-QZVPPD/PCM Single Point" + B97_D3_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/PCM Transition State Geometry Optimization" + B97_D3_def2_QZVPPD_PCM_Unknown = "B97-D3/def2-QZVPPD/PCM Unknown" + B97_D3_def2_QZVPPD_SMD_Force = "B97-D3/def2-QZVPPD/SMD Force" + B97_D3_def2_QZVPPD_SMD_Frequency_Analysis = "B97-D3/def2-QZVPPD/SMD Frequency Analysis" + B97_D3_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_QZVPPD_SMD_Geometry_Optimization = "B97-D3/def2-QZVPPD/SMD Geometry Optimization" + B97_D3_def2_QZVPPD_SMD_Single_Point = "B97-D3/def2-QZVPPD/SMD Single Point" + B97_D3_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/SMD Transition State Geometry Optimization" + B97_D3_def2_QZVPPD_SMD_Unknown = "B97-D3/def2-QZVPPD/SMD Unknown" + B97_D3_def2_QZVPPD_VACUUM_Force = "B97-D3/def2-QZVPPD/VACUUM Force" + B97_D3_def2_QZVPPD_VACUUM_Frequency_Analysis = "B97-D3/def2-QZVPPD/VACUUM Frequency Analysis" + B97_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_QZVPPD_VACUUM_Geometry_Optimization = "B97-D3/def2-QZVPPD/VACUUM Geometry Optimization" + B97_D3_def2_QZVPPD_VACUUM_Single_Point = "B97-D3/def2-QZVPPD/VACUUM Single Point" + B97_D3_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + B97_D3_def2_QZVPPD_VACUUM_Unknown = "B97-D3/def2-QZVPPD/VACUUM Unknown" + B97_D3_def2_SVPD_PCM_Force = "B97-D3/def2-SVPD/PCM Force" + B97_D3_def2_SVPD_PCM_Frequency_Analysis = "B97-D3/def2-SVPD/PCM Frequency Analysis" + B97_D3_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_SVPD_PCM_Geometry_Optimization = "B97-D3/def2-SVPD/PCM Geometry Optimization" + B97_D3_def2_SVPD_PCM_Single_Point = "B97-D3/def2-SVPD/PCM Single Point" + B97_D3_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/PCM Transition State Geometry Optimization" + B97_D3_def2_SVPD_PCM_Unknown = "B97-D3/def2-SVPD/PCM Unknown" + B97_D3_def2_SVPD_SMD_Force = "B97-D3/def2-SVPD/SMD Force" + B97_D3_def2_SVPD_SMD_Frequency_Analysis = "B97-D3/def2-SVPD/SMD Frequency Analysis" + B97_D3_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_SVPD_SMD_Geometry_Optimization = "B97-D3/def2-SVPD/SMD Geometry Optimization" + B97_D3_def2_SVPD_SMD_Single_Point = "B97-D3/def2-SVPD/SMD Single Point" + B97_D3_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/SMD Transition State Geometry Optimization" + B97_D3_def2_SVPD_SMD_Unknown = "B97-D3/def2-SVPD/SMD Unknown" + B97_D3_def2_SVPD_VACUUM_Force = "B97-D3/def2-SVPD/VACUUM Force" + B97_D3_def2_SVPD_VACUUM_Frequency_Analysis = "B97-D3/def2-SVPD/VACUUM Frequency Analysis" + B97_D3_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_SVPD_VACUUM_Geometry_Optimization = "B97-D3/def2-SVPD/VACUUM Geometry Optimization" + B97_D3_def2_SVPD_VACUUM_Single_Point = "B97-D3/def2-SVPD/VACUUM Single Point" + B97_D3_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/VACUUM Transition State Geometry Optimization" + B97_D3_def2_SVPD_VACUUM_Unknown = "B97-D3/def2-SVPD/VACUUM Unknown" + B97_D3_def2_TZVPD_PCM_Force = "B97-D3/def2-TZVPD/PCM Force" + B97_D3_def2_TZVPD_PCM_Frequency_Analysis = "B97-D3/def2-TZVPD/PCM Frequency Analysis" + B97_D3_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVPD_PCM_Geometry_Optimization = "B97-D3/def2-TZVPD/PCM Geometry Optimization" + B97_D3_def2_TZVPD_PCM_Single_Point = "B97-D3/def2-TZVPD/PCM Single Point" + B97_D3_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/PCM Transition State Geometry Optimization" + B97_D3_def2_TZVPD_PCM_Unknown = "B97-D3/def2-TZVPD/PCM Unknown" + B97_D3_def2_TZVPD_SMD_Force = "B97-D3/def2-TZVPD/SMD Force" + B97_D3_def2_TZVPD_SMD_Frequency_Analysis = "B97-D3/def2-TZVPD/SMD Frequency Analysis" + B97_D3_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVPD_SMD_Geometry_Optimization = "B97-D3/def2-TZVPD/SMD Geometry Optimization" + B97_D3_def2_TZVPD_SMD_Single_Point = "B97-D3/def2-TZVPD/SMD Single Point" + B97_D3_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/SMD Transition State Geometry Optimization" + B97_D3_def2_TZVPD_SMD_Unknown = "B97-D3/def2-TZVPD/SMD Unknown" + B97_D3_def2_TZVPD_VACUUM_Force = "B97-D3/def2-TZVPD/VACUUM Force" + B97_D3_def2_TZVPD_VACUUM_Frequency_Analysis = "B97-D3/def2-TZVPD/VACUUM Frequency Analysis" + B97_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVPD_VACUUM_Geometry_Optimization = "B97-D3/def2-TZVPD/VACUUM Geometry Optimization" + B97_D3_def2_TZVPD_VACUUM_Single_Point = "B97-D3/def2-TZVPD/VACUUM Single Point" + B97_D3_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/VACUUM Transition State Geometry Optimization" + B97_D3_def2_TZVPD_VACUUM_Unknown = "B97-D3/def2-TZVPD/VACUUM Unknown" + B97_D3_def2_TZVPPD_PCM_Force = "B97-D3/def2-TZVPPD/PCM Force" + B97_D3_def2_TZVPPD_PCM_Frequency_Analysis = "B97-D3/def2-TZVPPD/PCM Frequency Analysis" + B97_D3_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVPPD_PCM_Geometry_Optimization = "B97-D3/def2-TZVPPD/PCM Geometry Optimization" + B97_D3_def2_TZVPPD_PCM_Single_Point = "B97-D3/def2-TZVPPD/PCM Single Point" + B97_D3_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/PCM Transition State Geometry Optimization" + B97_D3_def2_TZVPPD_PCM_Unknown = "B97-D3/def2-TZVPPD/PCM Unknown" + B97_D3_def2_TZVPPD_SMD_Force = "B97-D3/def2-TZVPPD/SMD Force" + B97_D3_def2_TZVPPD_SMD_Frequency_Analysis = "B97-D3/def2-TZVPPD/SMD Frequency Analysis" + B97_D3_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVPPD_SMD_Geometry_Optimization = "B97-D3/def2-TZVPPD/SMD Geometry Optimization" + B97_D3_def2_TZVPPD_SMD_Single_Point = "B97-D3/def2-TZVPPD/SMD Single Point" + B97_D3_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/SMD Transition State Geometry Optimization" + B97_D3_def2_TZVPPD_SMD_Unknown = "B97-D3/def2-TZVPPD/SMD Unknown" + B97_D3_def2_TZVPPD_VACUUM_Force = "B97-D3/def2-TZVPPD/VACUUM Force" + B97_D3_def2_TZVPPD_VACUUM_Frequency_Analysis = "B97-D3/def2-TZVPPD/VACUUM Frequency Analysis" + B97_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVPPD_VACUUM_Geometry_Optimization = "B97-D3/def2-TZVPPD/VACUUM Geometry Optimization" + B97_D3_def2_TZVPPD_VACUUM_Single_Point = "B97-D3/def2-TZVPPD/VACUUM Single Point" + B97_D3_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + B97_D3_def2_TZVPPD_VACUUM_Unknown = "B97-D3/def2-TZVPPD/VACUUM Unknown" + B97_D3_def2_TZVPP_PCM_Force = "B97-D3/def2-TZVPP/PCM Force" + B97_D3_def2_TZVPP_PCM_Frequency_Analysis = "B97-D3/def2-TZVPP/PCM Frequency Analysis" + B97_D3_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVPP_PCM_Geometry_Optimization = "B97-D3/def2-TZVPP/PCM Geometry Optimization" + B97_D3_def2_TZVPP_PCM_Single_Point = "B97-D3/def2-TZVPP/PCM Single Point" + B97_D3_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/PCM Transition State Geometry Optimization" + B97_D3_def2_TZVPP_PCM_Unknown = "B97-D3/def2-TZVPP/PCM Unknown" + B97_D3_def2_TZVPP_SMD_Force = "B97-D3/def2-TZVPP/SMD Force" + B97_D3_def2_TZVPP_SMD_Frequency_Analysis = "B97-D3/def2-TZVPP/SMD Frequency Analysis" + B97_D3_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVPP_SMD_Geometry_Optimization = "B97-D3/def2-TZVPP/SMD Geometry Optimization" + B97_D3_def2_TZVPP_SMD_Single_Point = "B97-D3/def2-TZVPP/SMD Single Point" + B97_D3_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/SMD Transition State Geometry Optimization" + B97_D3_def2_TZVPP_SMD_Unknown = "B97-D3/def2-TZVPP/SMD Unknown" + B97_D3_def2_TZVPP_VACUUM_Force = "B97-D3/def2-TZVPP/VACUUM Force" + B97_D3_def2_TZVPP_VACUUM_Frequency_Analysis = "B97-D3/def2-TZVPP/VACUUM Frequency Analysis" + B97_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVPP_VACUUM_Geometry_Optimization = "B97-D3/def2-TZVPP/VACUUM Geometry Optimization" + B97_D3_def2_TZVPP_VACUUM_Single_Point = "B97-D3/def2-TZVPP/VACUUM Single Point" + B97_D3_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/VACUUM Transition State Geometry Optimization" + B97_D3_def2_TZVPP_VACUUM_Unknown = "B97-D3/def2-TZVPP/VACUUM Unknown" + B97_D3_def2_TZVP_PCM_Force = "B97-D3/def2-TZVP/PCM Force" + B97_D3_def2_TZVP_PCM_Frequency_Analysis = "B97-D3/def2-TZVP/PCM Frequency Analysis" + B97_D3_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVP_PCM_Geometry_Optimization = "B97-D3/def2-TZVP/PCM Geometry Optimization" + B97_D3_def2_TZVP_PCM_Single_Point = "B97-D3/def2-TZVP/PCM Single Point" + B97_D3_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/PCM Transition State Geometry Optimization" + B97_D3_def2_TZVP_PCM_Unknown = "B97-D3/def2-TZVP/PCM Unknown" + B97_D3_def2_TZVP_SMD_Force = "B97-D3/def2-TZVP/SMD Force" + B97_D3_def2_TZVP_SMD_Frequency_Analysis = "B97-D3/def2-TZVP/SMD Frequency Analysis" + B97_D3_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVP_SMD_Geometry_Optimization = "B97-D3/def2-TZVP/SMD Geometry Optimization" + B97_D3_def2_TZVP_SMD_Single_Point = "B97-D3/def2-TZVP/SMD Single Point" + B97_D3_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/SMD Transition State Geometry Optimization" + B97_D3_def2_TZVP_SMD_Unknown = "B97-D3/def2-TZVP/SMD Unknown" + B97_D3_def2_TZVP_VACUUM_Force = "B97-D3/def2-TZVP/VACUUM Force" + B97_D3_def2_TZVP_VACUUM_Frequency_Analysis = "B97-D3/def2-TZVP/VACUUM Frequency Analysis" + B97_D3_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D3_def2_TZVP_VACUUM_Geometry_Optimization = "B97-D3/def2-TZVP/VACUUM Geometry Optimization" + B97_D3_def2_TZVP_VACUUM_Single_Point = "B97-D3/def2-TZVP/VACUUM Single Point" + B97_D3_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/VACUUM Transition State Geometry Optimization" + B97_D3_def2_TZVP_VACUUM_Unknown = "B97-D3/def2-TZVP/VACUUM Unknown" + B97_D_6_31g_d_PCM_Force = "B97-D/6-31g*/PCM Force" + B97_D_6_31g_d_PCM_Frequency_Analysis = "B97-D/6-31g*/PCM Frequency Analysis" + B97_D_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/6-31g*/PCM Frequency Flattening Geometry Optimization" + B97_D_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D_6_31g_d_PCM_Geometry_Optimization = "B97-D/6-31g*/PCM Geometry Optimization" + B97_D_6_31g_d_PCM_Single_Point = "B97-D/6-31g*/PCM Single Point" + B97_D_6_31g_d_PCM_Transition_State_Geometry_Optimization = "B97-D/6-31g*/PCM Transition State Geometry Optimization" + B97_D_6_31g_d_PCM_Unknown = "B97-D/6-31g*/PCM Unknown" + B97_D_6_31g_d_SMD_Force = "B97-D/6-31g*/SMD Force" + B97_D_6_31g_d_SMD_Frequency_Analysis = "B97-D/6-31g*/SMD Frequency Analysis" + B97_D_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/6-31g*/SMD Frequency Flattening Geometry Optimization" + B97_D_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D_6_31g_d_SMD_Geometry_Optimization = "B97-D/6-31g*/SMD Geometry Optimization" + B97_D_6_31g_d_SMD_Single_Point = "B97-D/6-31g*/SMD Single Point" + B97_D_6_31g_d_SMD_Transition_State_Geometry_Optimization = "B97-D/6-31g*/SMD Transition State Geometry Optimization" + B97_D_6_31g_d_SMD_Unknown = "B97-D/6-31g*/SMD Unknown" + B97_D_6_31g_d_VACUUM_Force = "B97-D/6-31g*/VACUUM Force" + B97_D_6_31g_d_VACUUM_Frequency_Analysis = "B97-D/6-31g*/VACUUM Frequency Analysis" + B97_D_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + B97_D_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D_6_31g_d_VACUUM_Geometry_Optimization = "B97-D/6-31g*/VACUUM Geometry Optimization" + B97_D_6_31g_d_VACUUM_Single_Point = "B97-D/6-31g*/VACUUM Single Point" + B97_D_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "B97-D/6-31g*/VACUUM Transition State Geometry Optimization" + B97_D_6_31g_d_VACUUM_Unknown = "B97-D/6-31g*/VACUUM Unknown" + B97_D_def2_QZVPD_PCM_Force = "B97-D/def2-QZVPD/PCM Force" + B97_D_def2_QZVPD_PCM_Frequency_Analysis = "B97-D/def2-QZVPD/PCM Frequency Analysis" + B97_D_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_QZVPD_PCM_Geometry_Optimization = "B97-D/def2-QZVPD/PCM Geometry Optimization" + B97_D_def2_QZVPD_PCM_Single_Point = "B97-D/def2-QZVPD/PCM Single Point" + B97_D_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/PCM Transition State Geometry Optimization" + B97_D_def2_QZVPD_PCM_Unknown = "B97-D/def2-QZVPD/PCM Unknown" + B97_D_def2_QZVPD_SMD_Force = "B97-D/def2-QZVPD/SMD Force" + B97_D_def2_QZVPD_SMD_Frequency_Analysis = "B97-D/def2-QZVPD/SMD Frequency Analysis" + B97_D_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_QZVPD_SMD_Geometry_Optimization = "B97-D/def2-QZVPD/SMD Geometry Optimization" + B97_D_def2_QZVPD_SMD_Single_Point = "B97-D/def2-QZVPD/SMD Single Point" + B97_D_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/SMD Transition State Geometry Optimization" + B97_D_def2_QZVPD_SMD_Unknown = "B97-D/def2-QZVPD/SMD Unknown" + B97_D_def2_QZVPD_VACUUM_Force = "B97-D/def2-QZVPD/VACUUM Force" + B97_D_def2_QZVPD_VACUUM_Frequency_Analysis = "B97-D/def2-QZVPD/VACUUM Frequency Analysis" + B97_D_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_QZVPD_VACUUM_Geometry_Optimization = "B97-D/def2-QZVPD/VACUUM Geometry Optimization" + B97_D_def2_QZVPD_VACUUM_Single_Point = "B97-D/def2-QZVPD/VACUUM Single Point" + B97_D_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/VACUUM Transition State Geometry Optimization" + B97_D_def2_QZVPD_VACUUM_Unknown = "B97-D/def2-QZVPD/VACUUM Unknown" + B97_D_def2_QZVPPD_PCM_Force = "B97-D/def2-QZVPPD/PCM Force" + B97_D_def2_QZVPPD_PCM_Frequency_Analysis = "B97-D/def2-QZVPPD/PCM Frequency Analysis" + B97_D_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_QZVPPD_PCM_Geometry_Optimization = "B97-D/def2-QZVPPD/PCM Geometry Optimization" + B97_D_def2_QZVPPD_PCM_Single_Point = "B97-D/def2-QZVPPD/PCM Single Point" + B97_D_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/PCM Transition State Geometry Optimization" + B97_D_def2_QZVPPD_PCM_Unknown = "B97-D/def2-QZVPPD/PCM Unknown" + B97_D_def2_QZVPPD_SMD_Force = "B97-D/def2-QZVPPD/SMD Force" + B97_D_def2_QZVPPD_SMD_Frequency_Analysis = "B97-D/def2-QZVPPD/SMD Frequency Analysis" + B97_D_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_QZVPPD_SMD_Geometry_Optimization = "B97-D/def2-QZVPPD/SMD Geometry Optimization" + B97_D_def2_QZVPPD_SMD_Single_Point = "B97-D/def2-QZVPPD/SMD Single Point" + B97_D_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/SMD Transition State Geometry Optimization" + B97_D_def2_QZVPPD_SMD_Unknown = "B97-D/def2-QZVPPD/SMD Unknown" + B97_D_def2_QZVPPD_VACUUM_Force = "B97-D/def2-QZVPPD/VACUUM Force" + B97_D_def2_QZVPPD_VACUUM_Frequency_Analysis = "B97-D/def2-QZVPPD/VACUUM Frequency Analysis" + B97_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_QZVPPD_VACUUM_Geometry_Optimization = "B97-D/def2-QZVPPD/VACUUM Geometry Optimization" + B97_D_def2_QZVPPD_VACUUM_Single_Point = "B97-D/def2-QZVPPD/VACUUM Single Point" + B97_D_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + B97_D_def2_QZVPPD_VACUUM_Unknown = "B97-D/def2-QZVPPD/VACUUM Unknown" + B97_D_def2_SVPD_PCM_Force = "B97-D/def2-SVPD/PCM Force" + B97_D_def2_SVPD_PCM_Frequency_Analysis = "B97-D/def2-SVPD/PCM Frequency Analysis" + B97_D_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_SVPD_PCM_Geometry_Optimization = "B97-D/def2-SVPD/PCM Geometry Optimization" + B97_D_def2_SVPD_PCM_Single_Point = "B97-D/def2-SVPD/PCM Single Point" + B97_D_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/PCM Transition State Geometry Optimization" + B97_D_def2_SVPD_PCM_Unknown = "B97-D/def2-SVPD/PCM Unknown" + B97_D_def2_SVPD_SMD_Force = "B97-D/def2-SVPD/SMD Force" + B97_D_def2_SVPD_SMD_Frequency_Analysis = "B97-D/def2-SVPD/SMD Frequency Analysis" + B97_D_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_SVPD_SMD_Geometry_Optimization = "B97-D/def2-SVPD/SMD Geometry Optimization" + B97_D_def2_SVPD_SMD_Single_Point = "B97-D/def2-SVPD/SMD Single Point" + B97_D_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/SMD Transition State Geometry Optimization" + B97_D_def2_SVPD_SMD_Unknown = "B97-D/def2-SVPD/SMD Unknown" + B97_D_def2_SVPD_VACUUM_Force = "B97-D/def2-SVPD/VACUUM Force" + B97_D_def2_SVPD_VACUUM_Frequency_Analysis = "B97-D/def2-SVPD/VACUUM Frequency Analysis" + B97_D_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_SVPD_VACUUM_Geometry_Optimization = "B97-D/def2-SVPD/VACUUM Geometry Optimization" + B97_D_def2_SVPD_VACUUM_Single_Point = "B97-D/def2-SVPD/VACUUM Single Point" + B97_D_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/VACUUM Transition State Geometry Optimization" + B97_D_def2_SVPD_VACUUM_Unknown = "B97-D/def2-SVPD/VACUUM Unknown" + B97_D_def2_TZVPD_PCM_Force = "B97-D/def2-TZVPD/PCM Force" + B97_D_def2_TZVPD_PCM_Frequency_Analysis = "B97-D/def2-TZVPD/PCM Frequency Analysis" + B97_D_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVPD_PCM_Geometry_Optimization = "B97-D/def2-TZVPD/PCM Geometry Optimization" + B97_D_def2_TZVPD_PCM_Single_Point = "B97-D/def2-TZVPD/PCM Single Point" + B97_D_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/PCM Transition State Geometry Optimization" + B97_D_def2_TZVPD_PCM_Unknown = "B97-D/def2-TZVPD/PCM Unknown" + B97_D_def2_TZVPD_SMD_Force = "B97-D/def2-TZVPD/SMD Force" + B97_D_def2_TZVPD_SMD_Frequency_Analysis = "B97-D/def2-TZVPD/SMD Frequency Analysis" + B97_D_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVPD_SMD_Geometry_Optimization = "B97-D/def2-TZVPD/SMD Geometry Optimization" + B97_D_def2_TZVPD_SMD_Single_Point = "B97-D/def2-TZVPD/SMD Single Point" + B97_D_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/SMD Transition State Geometry Optimization" + B97_D_def2_TZVPD_SMD_Unknown = "B97-D/def2-TZVPD/SMD Unknown" + B97_D_def2_TZVPD_VACUUM_Force = "B97-D/def2-TZVPD/VACUUM Force" + B97_D_def2_TZVPD_VACUUM_Frequency_Analysis = "B97-D/def2-TZVPD/VACUUM Frequency Analysis" + B97_D_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVPD_VACUUM_Geometry_Optimization = "B97-D/def2-TZVPD/VACUUM Geometry Optimization" + B97_D_def2_TZVPD_VACUUM_Single_Point = "B97-D/def2-TZVPD/VACUUM Single Point" + B97_D_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/VACUUM Transition State Geometry Optimization" + B97_D_def2_TZVPD_VACUUM_Unknown = "B97-D/def2-TZVPD/VACUUM Unknown" + B97_D_def2_TZVPPD_PCM_Force = "B97-D/def2-TZVPPD/PCM Force" + B97_D_def2_TZVPPD_PCM_Frequency_Analysis = "B97-D/def2-TZVPPD/PCM Frequency Analysis" + B97_D_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVPPD_PCM_Geometry_Optimization = "B97-D/def2-TZVPPD/PCM Geometry Optimization" + B97_D_def2_TZVPPD_PCM_Single_Point = "B97-D/def2-TZVPPD/PCM Single Point" + B97_D_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/PCM Transition State Geometry Optimization" + B97_D_def2_TZVPPD_PCM_Unknown = "B97-D/def2-TZVPPD/PCM Unknown" + B97_D_def2_TZVPPD_SMD_Force = "B97-D/def2-TZVPPD/SMD Force" + B97_D_def2_TZVPPD_SMD_Frequency_Analysis = "B97-D/def2-TZVPPD/SMD Frequency Analysis" + B97_D_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVPPD_SMD_Geometry_Optimization = "B97-D/def2-TZVPPD/SMD Geometry Optimization" + B97_D_def2_TZVPPD_SMD_Single_Point = "B97-D/def2-TZVPPD/SMD Single Point" + B97_D_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/SMD Transition State Geometry Optimization" + B97_D_def2_TZVPPD_SMD_Unknown = "B97-D/def2-TZVPPD/SMD Unknown" + B97_D_def2_TZVPPD_VACUUM_Force = "B97-D/def2-TZVPPD/VACUUM Force" + B97_D_def2_TZVPPD_VACUUM_Frequency_Analysis = "B97-D/def2-TZVPPD/VACUUM Frequency Analysis" + B97_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVPPD_VACUUM_Geometry_Optimization = "B97-D/def2-TZVPPD/VACUUM Geometry Optimization" + B97_D_def2_TZVPPD_VACUUM_Single_Point = "B97-D/def2-TZVPPD/VACUUM Single Point" + B97_D_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + B97_D_def2_TZVPPD_VACUUM_Unknown = "B97-D/def2-TZVPPD/VACUUM Unknown" + B97_D_def2_TZVPP_PCM_Force = "B97-D/def2-TZVPP/PCM Force" + B97_D_def2_TZVPP_PCM_Frequency_Analysis = "B97-D/def2-TZVPP/PCM Frequency Analysis" + B97_D_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVPP_PCM_Geometry_Optimization = "B97-D/def2-TZVPP/PCM Geometry Optimization" + B97_D_def2_TZVPP_PCM_Single_Point = "B97-D/def2-TZVPP/PCM Single Point" + B97_D_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/PCM Transition State Geometry Optimization" + B97_D_def2_TZVPP_PCM_Unknown = "B97-D/def2-TZVPP/PCM Unknown" + B97_D_def2_TZVPP_SMD_Force = "B97-D/def2-TZVPP/SMD Force" + B97_D_def2_TZVPP_SMD_Frequency_Analysis = "B97-D/def2-TZVPP/SMD Frequency Analysis" + B97_D_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVPP_SMD_Geometry_Optimization = "B97-D/def2-TZVPP/SMD Geometry Optimization" + B97_D_def2_TZVPP_SMD_Single_Point = "B97-D/def2-TZVPP/SMD Single Point" + B97_D_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/SMD Transition State Geometry Optimization" + B97_D_def2_TZVPP_SMD_Unknown = "B97-D/def2-TZVPP/SMD Unknown" + B97_D_def2_TZVPP_VACUUM_Force = "B97-D/def2-TZVPP/VACUUM Force" + B97_D_def2_TZVPP_VACUUM_Frequency_Analysis = "B97-D/def2-TZVPP/VACUUM Frequency Analysis" + B97_D_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVPP_VACUUM_Geometry_Optimization = "B97-D/def2-TZVPP/VACUUM Geometry Optimization" + B97_D_def2_TZVPP_VACUUM_Single_Point = "B97-D/def2-TZVPP/VACUUM Single Point" + B97_D_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/VACUUM Transition State Geometry Optimization" + B97_D_def2_TZVPP_VACUUM_Unknown = "B97-D/def2-TZVPP/VACUUM Unknown" + B97_D_def2_TZVP_PCM_Force = "B97-D/def2-TZVP/PCM Force" + B97_D_def2_TZVP_PCM_Frequency_Analysis = "B97-D/def2-TZVP/PCM Frequency Analysis" + B97_D_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVP_PCM_Geometry_Optimization = "B97-D/def2-TZVP/PCM Geometry Optimization" + B97_D_def2_TZVP_PCM_Single_Point = "B97-D/def2-TZVP/PCM Single Point" + B97_D_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/PCM Transition State Geometry Optimization" + B97_D_def2_TZVP_PCM_Unknown = "B97-D/def2-TZVP/PCM Unknown" + B97_D_def2_TZVP_SMD_Force = "B97-D/def2-TZVP/SMD Force" + B97_D_def2_TZVP_SMD_Frequency_Analysis = "B97-D/def2-TZVP/SMD Frequency Analysis" + B97_D_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVP_SMD_Geometry_Optimization = "B97-D/def2-TZVP/SMD Geometry Optimization" + B97_D_def2_TZVP_SMD_Single_Point = "B97-D/def2-TZVP/SMD Single Point" + B97_D_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/SMD Transition State Geometry Optimization" + B97_D_def2_TZVP_SMD_Unknown = "B97-D/def2-TZVP/SMD Unknown" + B97_D_def2_TZVP_VACUUM_Force = "B97-D/def2-TZVP/VACUUM Force" + B97_D_def2_TZVP_VACUUM_Frequency_Analysis = "B97-D/def2-TZVP/VACUUM Frequency Analysis" + B97_D_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + B97_D_def2_TZVP_VACUUM_Geometry_Optimization = "B97-D/def2-TZVP/VACUUM Geometry Optimization" + B97_D_def2_TZVP_VACUUM_Single_Point = "B97-D/def2-TZVP/VACUUM Single Point" + B97_D_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/VACUUM Transition State Geometry Optimization" + B97_D_def2_TZVP_VACUUM_Unknown = "B97-D/def2-TZVP/VACUUM Unknown" + MN12_L_6_31g_d_PCM_Force = "MN12-L/6-31g*/PCM Force" + MN12_L_6_31g_d_PCM_Frequency_Analysis = "MN12-L/6-31g*/PCM Frequency Analysis" + MN12_L_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/6-31g*/PCM Frequency Flattening Geometry Optimization" + MN12_L_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + MN12_L_6_31g_d_PCM_Geometry_Optimization = "MN12-L/6-31g*/PCM Geometry Optimization" + MN12_L_6_31g_d_PCM_Single_Point = "MN12-L/6-31g*/PCM Single Point" + MN12_L_6_31g_d_PCM_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/PCM Transition State Geometry Optimization" + MN12_L_6_31g_d_PCM_Unknown = "MN12-L/6-31g*/PCM Unknown" + MN12_L_6_31g_d_SMD_Force = "MN12-L/6-31g*/SMD Force" + MN12_L_6_31g_d_SMD_Frequency_Analysis = "MN12-L/6-31g*/SMD Frequency Analysis" + MN12_L_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/6-31g*/SMD Frequency Flattening Geometry Optimization" + MN12_L_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + MN12_L_6_31g_d_SMD_Geometry_Optimization = "MN12-L/6-31g*/SMD Geometry Optimization" + MN12_L_6_31g_d_SMD_Single_Point = "MN12-L/6-31g*/SMD Single Point" + MN12_L_6_31g_d_SMD_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/SMD Transition State Geometry Optimization" + MN12_L_6_31g_d_SMD_Unknown = "MN12-L/6-31g*/SMD Unknown" + MN12_L_6_31g_d_VACUUM_Force = "MN12-L/6-31g*/VACUUM Force" + MN12_L_6_31g_d_VACUUM_Frequency_Analysis = "MN12-L/6-31g*/VACUUM Frequency Analysis" + MN12_L_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + MN12_L_6_31g_d_VACUUM_Geometry_Optimization = "MN12-L/6-31g*/VACUUM Geometry Optimization" + MN12_L_6_31g_d_VACUUM_Single_Point = "MN12-L/6-31g*/VACUUM Single Point" + MN12_L_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/VACUUM Transition State Geometry Optimization" + MN12_L_6_31g_d_VACUUM_Unknown = "MN12-L/6-31g*/VACUUM Unknown" + MN12_L_def2_QZVPD_PCM_Force = "MN12-L/def2-QZVPD/PCM Force" + MN12_L_def2_QZVPD_PCM_Frequency_Analysis = "MN12-L/def2-QZVPD/PCM Frequency Analysis" + MN12_L_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_QZVPD_PCM_Geometry_Optimization = "MN12-L/def2-QZVPD/PCM Geometry Optimization" + MN12_L_def2_QZVPD_PCM_Single_Point = "MN12-L/def2-QZVPD/PCM Single Point" + MN12_L_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/PCM Transition State Geometry Optimization" + MN12_L_def2_QZVPD_PCM_Unknown = "MN12-L/def2-QZVPD/PCM Unknown" + MN12_L_def2_QZVPD_SMD_Force = "MN12-L/def2-QZVPD/SMD Force" + MN12_L_def2_QZVPD_SMD_Frequency_Analysis = "MN12-L/def2-QZVPD/SMD Frequency Analysis" + MN12_L_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_QZVPD_SMD_Geometry_Optimization = "MN12-L/def2-QZVPD/SMD Geometry Optimization" + MN12_L_def2_QZVPD_SMD_Single_Point = "MN12-L/def2-QZVPD/SMD Single Point" + MN12_L_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/SMD Transition State Geometry Optimization" + MN12_L_def2_QZVPD_SMD_Unknown = "MN12-L/def2-QZVPD/SMD Unknown" + MN12_L_def2_QZVPD_VACUUM_Force = "MN12-L/def2-QZVPD/VACUUM Force" + MN12_L_def2_QZVPD_VACUUM_Frequency_Analysis = "MN12-L/def2-QZVPD/VACUUM Frequency Analysis" + MN12_L_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_QZVPD_VACUUM_Geometry_Optimization = "MN12-L/def2-QZVPD/VACUUM Geometry Optimization" + MN12_L_def2_QZVPD_VACUUM_Single_Point = "MN12-L/def2-QZVPD/VACUUM Single Point" + MN12_L_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/VACUUM Transition State Geometry Optimization" + MN12_L_def2_QZVPD_VACUUM_Unknown = "MN12-L/def2-QZVPD/VACUUM Unknown" + MN12_L_def2_QZVPPD_PCM_Force = "MN12-L/def2-QZVPPD/PCM Force" + MN12_L_def2_QZVPPD_PCM_Frequency_Analysis = "MN12-L/def2-QZVPPD/PCM Frequency Analysis" + MN12_L_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_QZVPPD_PCM_Geometry_Optimization = "MN12-L/def2-QZVPPD/PCM Geometry Optimization" + MN12_L_def2_QZVPPD_PCM_Single_Point = "MN12-L/def2-QZVPPD/PCM Single Point" + MN12_L_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/PCM Transition State Geometry Optimization" + MN12_L_def2_QZVPPD_PCM_Unknown = "MN12-L/def2-QZVPPD/PCM Unknown" + MN12_L_def2_QZVPPD_SMD_Force = "MN12-L/def2-QZVPPD/SMD Force" + MN12_L_def2_QZVPPD_SMD_Frequency_Analysis = "MN12-L/def2-QZVPPD/SMD Frequency Analysis" + MN12_L_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_QZVPPD_SMD_Geometry_Optimization = "MN12-L/def2-QZVPPD/SMD Geometry Optimization" + MN12_L_def2_QZVPPD_SMD_Single_Point = "MN12-L/def2-QZVPPD/SMD Single Point" + MN12_L_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/SMD Transition State Geometry Optimization" + MN12_L_def2_QZVPPD_SMD_Unknown = "MN12-L/def2-QZVPPD/SMD Unknown" + MN12_L_def2_QZVPPD_VACUUM_Force = "MN12-L/def2-QZVPPD/VACUUM Force" + MN12_L_def2_QZVPPD_VACUUM_Frequency_Analysis = "MN12-L/def2-QZVPPD/VACUUM Frequency Analysis" + MN12_L_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_QZVPPD_VACUUM_Geometry_Optimization = "MN12-L/def2-QZVPPD/VACUUM Geometry Optimization" + MN12_L_def2_QZVPPD_VACUUM_Single_Point = "MN12-L/def2-QZVPPD/VACUUM Single Point" + MN12_L_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + MN12_L_def2_QZVPPD_VACUUM_Unknown = "MN12-L/def2-QZVPPD/VACUUM Unknown" + MN12_L_def2_SVPD_PCM_Force = "MN12-L/def2-SVPD/PCM Force" + MN12_L_def2_SVPD_PCM_Frequency_Analysis = "MN12-L/def2-SVPD/PCM Frequency Analysis" + MN12_L_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_SVPD_PCM_Geometry_Optimization = "MN12-L/def2-SVPD/PCM Geometry Optimization" + MN12_L_def2_SVPD_PCM_Single_Point = "MN12-L/def2-SVPD/PCM Single Point" + MN12_L_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/PCM Transition State Geometry Optimization" + MN12_L_def2_SVPD_PCM_Unknown = "MN12-L/def2-SVPD/PCM Unknown" + MN12_L_def2_SVPD_SMD_Force = "MN12-L/def2-SVPD/SMD Force" + MN12_L_def2_SVPD_SMD_Frequency_Analysis = "MN12-L/def2-SVPD/SMD Frequency Analysis" + MN12_L_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_SVPD_SMD_Geometry_Optimization = "MN12-L/def2-SVPD/SMD Geometry Optimization" + MN12_L_def2_SVPD_SMD_Single_Point = "MN12-L/def2-SVPD/SMD Single Point" + MN12_L_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/SMD Transition State Geometry Optimization" + MN12_L_def2_SVPD_SMD_Unknown = "MN12-L/def2-SVPD/SMD Unknown" + MN12_L_def2_SVPD_VACUUM_Force = "MN12-L/def2-SVPD/VACUUM Force" + MN12_L_def2_SVPD_VACUUM_Frequency_Analysis = "MN12-L/def2-SVPD/VACUUM Frequency Analysis" + MN12_L_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_SVPD_VACUUM_Geometry_Optimization = "MN12-L/def2-SVPD/VACUUM Geometry Optimization" + MN12_L_def2_SVPD_VACUUM_Single_Point = "MN12-L/def2-SVPD/VACUUM Single Point" + MN12_L_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/VACUUM Transition State Geometry Optimization" + MN12_L_def2_SVPD_VACUUM_Unknown = "MN12-L/def2-SVPD/VACUUM Unknown" + MN12_L_def2_TZVPD_PCM_Force = "MN12-L/def2-TZVPD/PCM Force" + MN12_L_def2_TZVPD_PCM_Frequency_Analysis = "MN12-L/def2-TZVPD/PCM Frequency Analysis" + MN12_L_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVPD_PCM_Geometry_Optimization = "MN12-L/def2-TZVPD/PCM Geometry Optimization" + MN12_L_def2_TZVPD_PCM_Single_Point = "MN12-L/def2-TZVPD/PCM Single Point" + MN12_L_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/PCM Transition State Geometry Optimization" + MN12_L_def2_TZVPD_PCM_Unknown = "MN12-L/def2-TZVPD/PCM Unknown" + MN12_L_def2_TZVPD_SMD_Force = "MN12-L/def2-TZVPD/SMD Force" + MN12_L_def2_TZVPD_SMD_Frequency_Analysis = "MN12-L/def2-TZVPD/SMD Frequency Analysis" + MN12_L_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVPD_SMD_Geometry_Optimization = "MN12-L/def2-TZVPD/SMD Geometry Optimization" + MN12_L_def2_TZVPD_SMD_Single_Point = "MN12-L/def2-TZVPD/SMD Single Point" + MN12_L_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/SMD Transition State Geometry Optimization" + MN12_L_def2_TZVPD_SMD_Unknown = "MN12-L/def2-TZVPD/SMD Unknown" + MN12_L_def2_TZVPD_VACUUM_Force = "MN12-L/def2-TZVPD/VACUUM Force" + MN12_L_def2_TZVPD_VACUUM_Frequency_Analysis = "MN12-L/def2-TZVPD/VACUUM Frequency Analysis" + MN12_L_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVPD_VACUUM_Geometry_Optimization = "MN12-L/def2-TZVPD/VACUUM Geometry Optimization" + MN12_L_def2_TZVPD_VACUUM_Single_Point = "MN12-L/def2-TZVPD/VACUUM Single Point" + MN12_L_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/VACUUM Transition State Geometry Optimization" + MN12_L_def2_TZVPD_VACUUM_Unknown = "MN12-L/def2-TZVPD/VACUUM Unknown" + MN12_L_def2_TZVPPD_PCM_Force = "MN12-L/def2-TZVPPD/PCM Force" + MN12_L_def2_TZVPPD_PCM_Frequency_Analysis = "MN12-L/def2-TZVPPD/PCM Frequency Analysis" + MN12_L_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVPPD_PCM_Geometry_Optimization = "MN12-L/def2-TZVPPD/PCM Geometry Optimization" + MN12_L_def2_TZVPPD_PCM_Single_Point = "MN12-L/def2-TZVPPD/PCM Single Point" + MN12_L_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/PCM Transition State Geometry Optimization" + MN12_L_def2_TZVPPD_PCM_Unknown = "MN12-L/def2-TZVPPD/PCM Unknown" + MN12_L_def2_TZVPPD_SMD_Force = "MN12-L/def2-TZVPPD/SMD Force" + MN12_L_def2_TZVPPD_SMD_Frequency_Analysis = "MN12-L/def2-TZVPPD/SMD Frequency Analysis" + MN12_L_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVPPD_SMD_Geometry_Optimization = "MN12-L/def2-TZVPPD/SMD Geometry Optimization" + MN12_L_def2_TZVPPD_SMD_Single_Point = "MN12-L/def2-TZVPPD/SMD Single Point" + MN12_L_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/SMD Transition State Geometry Optimization" + MN12_L_def2_TZVPPD_SMD_Unknown = "MN12-L/def2-TZVPPD/SMD Unknown" + MN12_L_def2_TZVPPD_VACUUM_Force = "MN12-L/def2-TZVPPD/VACUUM Force" + MN12_L_def2_TZVPPD_VACUUM_Frequency_Analysis = "MN12-L/def2-TZVPPD/VACUUM Frequency Analysis" + MN12_L_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVPPD_VACUUM_Geometry_Optimization = "MN12-L/def2-TZVPPD/VACUUM Geometry Optimization" + MN12_L_def2_TZVPPD_VACUUM_Single_Point = "MN12-L/def2-TZVPPD/VACUUM Single Point" + MN12_L_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + MN12_L_def2_TZVPPD_VACUUM_Unknown = "MN12-L/def2-TZVPPD/VACUUM Unknown" + MN12_L_def2_TZVPP_PCM_Force = "MN12-L/def2-TZVPP/PCM Force" + MN12_L_def2_TZVPP_PCM_Frequency_Analysis = "MN12-L/def2-TZVPP/PCM Frequency Analysis" + MN12_L_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVPP_PCM_Geometry_Optimization = "MN12-L/def2-TZVPP/PCM Geometry Optimization" + MN12_L_def2_TZVPP_PCM_Single_Point = "MN12-L/def2-TZVPP/PCM Single Point" + MN12_L_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/PCM Transition State Geometry Optimization" + MN12_L_def2_TZVPP_PCM_Unknown = "MN12-L/def2-TZVPP/PCM Unknown" + MN12_L_def2_TZVPP_SMD_Force = "MN12-L/def2-TZVPP/SMD Force" + MN12_L_def2_TZVPP_SMD_Frequency_Analysis = "MN12-L/def2-TZVPP/SMD Frequency Analysis" + MN12_L_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVPP_SMD_Geometry_Optimization = "MN12-L/def2-TZVPP/SMD Geometry Optimization" + MN12_L_def2_TZVPP_SMD_Single_Point = "MN12-L/def2-TZVPP/SMD Single Point" + MN12_L_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/SMD Transition State Geometry Optimization" + MN12_L_def2_TZVPP_SMD_Unknown = "MN12-L/def2-TZVPP/SMD Unknown" + MN12_L_def2_TZVPP_VACUUM_Force = "MN12-L/def2-TZVPP/VACUUM Force" + MN12_L_def2_TZVPP_VACUUM_Frequency_Analysis = "MN12-L/def2-TZVPP/VACUUM Frequency Analysis" + MN12_L_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVPP_VACUUM_Geometry_Optimization = "MN12-L/def2-TZVPP/VACUUM Geometry Optimization" + MN12_L_def2_TZVPP_VACUUM_Single_Point = "MN12-L/def2-TZVPP/VACUUM Single Point" + MN12_L_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/VACUUM Transition State Geometry Optimization" + MN12_L_def2_TZVPP_VACUUM_Unknown = "MN12-L/def2-TZVPP/VACUUM Unknown" + MN12_L_def2_TZVP_PCM_Force = "MN12-L/def2-TZVP/PCM Force" + MN12_L_def2_TZVP_PCM_Frequency_Analysis = "MN12-L/def2-TZVP/PCM Frequency Analysis" + MN12_L_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVP_PCM_Geometry_Optimization = "MN12-L/def2-TZVP/PCM Geometry Optimization" + MN12_L_def2_TZVP_PCM_Single_Point = "MN12-L/def2-TZVP/PCM Single Point" + MN12_L_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/PCM Transition State Geometry Optimization" + MN12_L_def2_TZVP_PCM_Unknown = "MN12-L/def2-TZVP/PCM Unknown" + MN12_L_def2_TZVP_SMD_Force = "MN12-L/def2-TZVP/SMD Force" + MN12_L_def2_TZVP_SMD_Frequency_Analysis = "MN12-L/def2-TZVP/SMD Frequency Analysis" + MN12_L_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVP_SMD_Geometry_Optimization = "MN12-L/def2-TZVP/SMD Geometry Optimization" + MN12_L_def2_TZVP_SMD_Single_Point = "MN12-L/def2-TZVP/SMD Single Point" + MN12_L_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/SMD Transition State Geometry Optimization" + MN12_L_def2_TZVP_SMD_Unknown = "MN12-L/def2-TZVP/SMD Unknown" + MN12_L_def2_TZVP_VACUUM_Force = "MN12-L/def2-TZVP/VACUUM Force" + MN12_L_def2_TZVP_VACUUM_Frequency_Analysis = "MN12-L/def2-TZVP/VACUUM Frequency Analysis" + MN12_L_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + MN12_L_def2_TZVP_VACUUM_Geometry_Optimization = "MN12-L/def2-TZVP/VACUUM Geometry Optimization" + MN12_L_def2_TZVP_VACUUM_Single_Point = "MN12-L/def2-TZVP/VACUUM Single Point" + MN12_L_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/VACUUM Transition State Geometry Optimization" + MN12_L_def2_TZVP_VACUUM_Unknown = "MN12-L/def2-TZVP/VACUUM Unknown" + PBE_6_31g_d_PCM_Force = "PBE/6-31g*/PCM Force" + PBE_6_31g_d_PCM_Frequency_Analysis = "PBE/6-31g*/PCM Frequency Analysis" + PBE_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/6-31g*/PCM Frequency Flattening Geometry Optimization" + PBE_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_6_31g_d_PCM_Geometry_Optimization = "PBE/6-31g*/PCM Geometry Optimization" + PBE_6_31g_d_PCM_Single_Point = "PBE/6-31g*/PCM Single Point" + PBE_6_31g_d_PCM_Transition_State_Geometry_Optimization = "PBE/6-31g*/PCM Transition State Geometry Optimization" + PBE_6_31g_d_PCM_Unknown = "PBE/6-31g*/PCM Unknown" + PBE_6_31g_d_SMD_Force = "PBE/6-31g*/SMD Force" + PBE_6_31g_d_SMD_Frequency_Analysis = "PBE/6-31g*/SMD Frequency Analysis" + PBE_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/6-31g*/SMD Frequency Flattening Geometry Optimization" + PBE_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_6_31g_d_SMD_Geometry_Optimization = "PBE/6-31g*/SMD Geometry Optimization" + PBE_6_31g_d_SMD_Single_Point = "PBE/6-31g*/SMD Single Point" + PBE_6_31g_d_SMD_Transition_State_Geometry_Optimization = "PBE/6-31g*/SMD Transition State Geometry Optimization" + PBE_6_31g_d_SMD_Unknown = "PBE/6-31g*/SMD Unknown" + PBE_6_31g_d_VACUUM_Force = "PBE/6-31g*/VACUUM Force" + PBE_6_31g_d_VACUUM_Frequency_Analysis = "PBE/6-31g*/VACUUM Frequency Analysis" + PBE_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + PBE_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + PBE_6_31g_d_VACUUM_Geometry_Optimization = "PBE/6-31g*/VACUUM Geometry Optimization" + PBE_6_31g_d_VACUUM_Single_Point = "PBE/6-31g*/VACUUM Single Point" + PBE_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "PBE/6-31g*/VACUUM Transition State Geometry Optimization" + PBE_6_31g_d_VACUUM_Unknown = "PBE/6-31g*/VACUUM Unknown" + PBE_def2_QZVPD_PCM_Force = "PBE/def2-QZVPD/PCM Force" + PBE_def2_QZVPD_PCM_Frequency_Analysis = "PBE/def2-QZVPD/PCM Frequency Analysis" + PBE_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + PBE_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_QZVPD_PCM_Geometry_Optimization = "PBE/def2-QZVPD/PCM Geometry Optimization" + PBE_def2_QZVPD_PCM_Single_Point = "PBE/def2-QZVPD/PCM Single Point" + PBE_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/PCM Transition State Geometry Optimization" + PBE_def2_QZVPD_PCM_Unknown = "PBE/def2-QZVPD/PCM Unknown" + PBE_def2_QZVPD_SMD_Force = "PBE/def2-QZVPD/SMD Force" + PBE_def2_QZVPD_SMD_Frequency_Analysis = "PBE/def2-QZVPD/SMD Frequency Analysis" + PBE_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + PBE_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_def2_QZVPD_SMD_Geometry_Optimization = "PBE/def2-QZVPD/SMD Geometry Optimization" + PBE_def2_QZVPD_SMD_Single_Point = "PBE/def2-QZVPD/SMD Single Point" + PBE_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/SMD Transition State Geometry Optimization" + PBE_def2_QZVPD_SMD_Unknown = "PBE/def2-QZVPD/SMD Unknown" + PBE_def2_QZVPD_VACUUM_Force = "PBE/def2-QZVPD/VACUUM Force" + PBE_def2_QZVPD_VACUUM_Frequency_Analysis = "PBE/def2-QZVPD/VACUUM Frequency Analysis" + PBE_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_QZVPD_VACUUM_Geometry_Optimization = "PBE/def2-QZVPD/VACUUM Geometry Optimization" + PBE_def2_QZVPD_VACUUM_Single_Point = "PBE/def2-QZVPD/VACUUM Single Point" + PBE_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/VACUUM Transition State Geometry Optimization" + PBE_def2_QZVPD_VACUUM_Unknown = "PBE/def2-QZVPD/VACUUM Unknown" + PBE_def2_QZVPPD_PCM_Force = "PBE/def2-QZVPPD/PCM Force" + PBE_def2_QZVPPD_PCM_Frequency_Analysis = "PBE/def2-QZVPPD/PCM Frequency Analysis" + PBE_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + PBE_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_QZVPPD_PCM_Geometry_Optimization = "PBE/def2-QZVPPD/PCM Geometry Optimization" + PBE_def2_QZVPPD_PCM_Single_Point = "PBE/def2-QZVPPD/PCM Single Point" + PBE_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/PCM Transition State Geometry Optimization" + PBE_def2_QZVPPD_PCM_Unknown = "PBE/def2-QZVPPD/PCM Unknown" + PBE_def2_QZVPPD_SMD_Force = "PBE/def2-QZVPPD/SMD Force" + PBE_def2_QZVPPD_SMD_Frequency_Analysis = "PBE/def2-QZVPPD/SMD Frequency Analysis" + PBE_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + PBE_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_def2_QZVPPD_SMD_Geometry_Optimization = "PBE/def2-QZVPPD/SMD Geometry Optimization" + PBE_def2_QZVPPD_SMD_Single_Point = "PBE/def2-QZVPPD/SMD Single Point" + PBE_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/SMD Transition State Geometry Optimization" + PBE_def2_QZVPPD_SMD_Unknown = "PBE/def2-QZVPPD/SMD Unknown" + PBE_def2_QZVPPD_VACUUM_Force = "PBE/def2-QZVPPD/VACUUM Force" + PBE_def2_QZVPPD_VACUUM_Frequency_Analysis = "PBE/def2-QZVPPD/VACUUM Frequency Analysis" + PBE_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_QZVPPD_VACUUM_Geometry_Optimization = "PBE/def2-QZVPPD/VACUUM Geometry Optimization" + PBE_def2_QZVPPD_VACUUM_Single_Point = "PBE/def2-QZVPPD/VACUUM Single Point" + PBE_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + PBE_def2_QZVPPD_VACUUM_Unknown = "PBE/def2-QZVPPD/VACUUM Unknown" + PBE_def2_SVPD_PCM_Force = "PBE/def2-SVPD/PCM Force" + PBE_def2_SVPD_PCM_Frequency_Analysis = "PBE/def2-SVPD/PCM Frequency Analysis" + PBE_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + PBE_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_SVPD_PCM_Geometry_Optimization = "PBE/def2-SVPD/PCM Geometry Optimization" + PBE_def2_SVPD_PCM_Single_Point = "PBE/def2-SVPD/PCM Single Point" + PBE_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/PCM Transition State Geometry Optimization" + PBE_def2_SVPD_PCM_Unknown = "PBE/def2-SVPD/PCM Unknown" + PBE_def2_SVPD_SMD_Force = "PBE/def2-SVPD/SMD Force" + PBE_def2_SVPD_SMD_Frequency_Analysis = "PBE/def2-SVPD/SMD Frequency Analysis" + PBE_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + PBE_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_def2_SVPD_SMD_Geometry_Optimization = "PBE/def2-SVPD/SMD Geometry Optimization" + PBE_def2_SVPD_SMD_Single_Point = "PBE/def2-SVPD/SMD Single Point" + PBE_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/SMD Transition State Geometry Optimization" + PBE_def2_SVPD_SMD_Unknown = "PBE/def2-SVPD/SMD Unknown" + PBE_def2_SVPD_VACUUM_Force = "PBE/def2-SVPD/VACUUM Force" + PBE_def2_SVPD_VACUUM_Frequency_Analysis = "PBE/def2-SVPD/VACUUM Frequency Analysis" + PBE_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_SVPD_VACUUM_Geometry_Optimization = "PBE/def2-SVPD/VACUUM Geometry Optimization" + PBE_def2_SVPD_VACUUM_Single_Point = "PBE/def2-SVPD/VACUUM Single Point" + PBE_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/VACUUM Transition State Geometry Optimization" + PBE_def2_SVPD_VACUUM_Unknown = "PBE/def2-SVPD/VACUUM Unknown" + PBE_def2_TZVPD_PCM_Force = "PBE/def2-TZVPD/PCM Force" + PBE_def2_TZVPD_PCM_Frequency_Analysis = "PBE/def2-TZVPD/PCM Frequency Analysis" + PBE_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + PBE_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVPD_PCM_Geometry_Optimization = "PBE/def2-TZVPD/PCM Geometry Optimization" + PBE_def2_TZVPD_PCM_Single_Point = "PBE/def2-TZVPD/PCM Single Point" + PBE_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/PCM Transition State Geometry Optimization" + PBE_def2_TZVPD_PCM_Unknown = "PBE/def2-TZVPD/PCM Unknown" + PBE_def2_TZVPD_SMD_Force = "PBE/def2-TZVPD/SMD Force" + PBE_def2_TZVPD_SMD_Frequency_Analysis = "PBE/def2-TZVPD/SMD Frequency Analysis" + PBE_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + PBE_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVPD_SMD_Geometry_Optimization = "PBE/def2-TZVPD/SMD Geometry Optimization" + PBE_def2_TZVPD_SMD_Single_Point = "PBE/def2-TZVPD/SMD Single Point" + PBE_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/SMD Transition State Geometry Optimization" + PBE_def2_TZVPD_SMD_Unknown = "PBE/def2-TZVPD/SMD Unknown" + PBE_def2_TZVPD_VACUUM_Force = "PBE/def2-TZVPD/VACUUM Force" + PBE_def2_TZVPD_VACUUM_Frequency_Analysis = "PBE/def2-TZVPD/VACUUM Frequency Analysis" + PBE_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVPD_VACUUM_Geometry_Optimization = "PBE/def2-TZVPD/VACUUM Geometry Optimization" + PBE_def2_TZVPD_VACUUM_Single_Point = "PBE/def2-TZVPD/VACUUM Single Point" + PBE_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/VACUUM Transition State Geometry Optimization" + PBE_def2_TZVPD_VACUUM_Unknown = "PBE/def2-TZVPD/VACUUM Unknown" + PBE_def2_TZVPPD_PCM_Force = "PBE/def2-TZVPPD/PCM Force" + PBE_def2_TZVPPD_PCM_Frequency_Analysis = "PBE/def2-TZVPPD/PCM Frequency Analysis" + PBE_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + PBE_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVPPD_PCM_Geometry_Optimization = "PBE/def2-TZVPPD/PCM Geometry Optimization" + PBE_def2_TZVPPD_PCM_Single_Point = "PBE/def2-TZVPPD/PCM Single Point" + PBE_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/PCM Transition State Geometry Optimization" + PBE_def2_TZVPPD_PCM_Unknown = "PBE/def2-TZVPPD/PCM Unknown" + PBE_def2_TZVPPD_SMD_Force = "PBE/def2-TZVPPD/SMD Force" + PBE_def2_TZVPPD_SMD_Frequency_Analysis = "PBE/def2-TZVPPD/SMD Frequency Analysis" + PBE_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + PBE_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVPPD_SMD_Geometry_Optimization = "PBE/def2-TZVPPD/SMD Geometry Optimization" + PBE_def2_TZVPPD_SMD_Single_Point = "PBE/def2-TZVPPD/SMD Single Point" + PBE_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/SMD Transition State Geometry Optimization" + PBE_def2_TZVPPD_SMD_Unknown = "PBE/def2-TZVPPD/SMD Unknown" + PBE_def2_TZVPPD_VACUUM_Force = "PBE/def2-TZVPPD/VACUUM Force" + PBE_def2_TZVPPD_VACUUM_Frequency_Analysis = "PBE/def2-TZVPPD/VACUUM Frequency Analysis" + PBE_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVPPD_VACUUM_Geometry_Optimization = "PBE/def2-TZVPPD/VACUUM Geometry Optimization" + PBE_def2_TZVPPD_VACUUM_Single_Point = "PBE/def2-TZVPPD/VACUUM Single Point" + PBE_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + PBE_def2_TZVPPD_VACUUM_Unknown = "PBE/def2-TZVPPD/VACUUM Unknown" + PBE_def2_TZVPP_PCM_Force = "PBE/def2-TZVPP/PCM Force" + PBE_def2_TZVPP_PCM_Frequency_Analysis = "PBE/def2-TZVPP/PCM Frequency Analysis" + PBE_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + PBE_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVPP_PCM_Geometry_Optimization = "PBE/def2-TZVPP/PCM Geometry Optimization" + PBE_def2_TZVPP_PCM_Single_Point = "PBE/def2-TZVPP/PCM Single Point" + PBE_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/PCM Transition State Geometry Optimization" + PBE_def2_TZVPP_PCM_Unknown = "PBE/def2-TZVPP/PCM Unknown" + PBE_def2_TZVPP_SMD_Force = "PBE/def2-TZVPP/SMD Force" + PBE_def2_TZVPP_SMD_Frequency_Analysis = "PBE/def2-TZVPP/SMD Frequency Analysis" + PBE_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + PBE_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVPP_SMD_Geometry_Optimization = "PBE/def2-TZVPP/SMD Geometry Optimization" + PBE_def2_TZVPP_SMD_Single_Point = "PBE/def2-TZVPP/SMD Single Point" + PBE_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/SMD Transition State Geometry Optimization" + PBE_def2_TZVPP_SMD_Unknown = "PBE/def2-TZVPP/SMD Unknown" + PBE_def2_TZVPP_VACUUM_Force = "PBE/def2-TZVPP/VACUUM Force" + PBE_def2_TZVPP_VACUUM_Frequency_Analysis = "PBE/def2-TZVPP/VACUUM Frequency Analysis" + PBE_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVPP_VACUUM_Geometry_Optimization = "PBE/def2-TZVPP/VACUUM Geometry Optimization" + PBE_def2_TZVPP_VACUUM_Single_Point = "PBE/def2-TZVPP/VACUUM Single Point" + PBE_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/VACUUM Transition State Geometry Optimization" + PBE_def2_TZVPP_VACUUM_Unknown = "PBE/def2-TZVPP/VACUUM Unknown" + PBE_def2_TZVP_PCM_Force = "PBE/def2-TZVP/PCM Force" + PBE_def2_TZVP_PCM_Frequency_Analysis = "PBE/def2-TZVP/PCM Frequency Analysis" + PBE_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + PBE_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVP_PCM_Geometry_Optimization = "PBE/def2-TZVP/PCM Geometry Optimization" + PBE_def2_TZVP_PCM_Single_Point = "PBE/def2-TZVP/PCM Single Point" + PBE_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/PCM Transition State Geometry Optimization" + PBE_def2_TZVP_PCM_Unknown = "PBE/def2-TZVP/PCM Unknown" + PBE_def2_TZVP_SMD_Force = "PBE/def2-TZVP/SMD Force" + PBE_def2_TZVP_SMD_Frequency_Analysis = "PBE/def2-TZVP/SMD Frequency Analysis" + PBE_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + PBE_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVP_SMD_Geometry_Optimization = "PBE/def2-TZVP/SMD Geometry Optimization" + PBE_def2_TZVP_SMD_Single_Point = "PBE/def2-TZVP/SMD Single Point" + PBE_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/SMD Transition State Geometry Optimization" + PBE_def2_TZVP_SMD_Unknown = "PBE/def2-TZVP/SMD Unknown" + PBE_def2_TZVP_VACUUM_Force = "PBE/def2-TZVP/VACUUM Force" + PBE_def2_TZVP_VACUUM_Frequency_Analysis = "PBE/def2-TZVP/VACUUM Frequency Analysis" + PBE_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVP_VACUUM_Geometry_Optimization = "PBE/def2-TZVP/VACUUM Geometry Optimization" + PBE_def2_TZVP_VACUUM_Single_Point = "PBE/def2-TZVP/VACUUM Single Point" + PBE_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/VACUUM Transition State Geometry Optimization" + PBE_def2_TZVP_VACUUM_Unknown = "PBE/def2-TZVP/VACUUM Unknown" + wB97M_V_6_31g_d_PCM_Force = "wB97M-V/6-31g*/PCM Force" + wB97M_V_6_31g_d_PCM_Frequency_Analysis = "wB97M-V/6-31g*/PCM Frequency Analysis" + wB97M_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/6-31g*/PCM Frequency Flattening Geometry Optimization" + wB97M_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_6_31g_d_PCM_Geometry_Optimization = "wB97M-V/6-31g*/PCM Geometry Optimization" + wB97M_V_6_31g_d_PCM_Single_Point = "wB97M-V/6-31g*/PCM Single Point" + wB97M_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/PCM Transition State Geometry Optimization" + wB97M_V_6_31g_d_PCM_Unknown = "wB97M-V/6-31g*/PCM Unknown" + wB97M_V_6_31g_d_SMD_Force = "wB97M-V/6-31g*/SMD Force" + wB97M_V_6_31g_d_SMD_Frequency_Analysis = "wB97M-V/6-31g*/SMD Frequency Analysis" + wB97M_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/6-31g*/SMD Frequency Flattening Geometry Optimization" + wB97M_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + wB97M_V_6_31g_d_SMD_Geometry_Optimization = "wB97M-V/6-31g*/SMD Geometry Optimization" + wB97M_V_6_31g_d_SMD_Single_Point = "wB97M-V/6-31g*/SMD Single Point" + wB97M_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/SMD Transition State Geometry Optimization" + wB97M_V_6_31g_d_SMD_Unknown = "wB97M-V/6-31g*/SMD Unknown" + wB97M_V_6_31g_d_VACUUM_Force = "wB97M-V/6-31g*/VACUUM Force" + wB97M_V_6_31g_d_VACUUM_Frequency_Analysis = "wB97M-V/6-31g*/VACUUM Frequency Analysis" + wB97M_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_6_31g_d_VACUUM_Geometry_Optimization = "wB97M-V/6-31g*/VACUUM Geometry Optimization" + wB97M_V_6_31g_d_VACUUM_Single_Point = "wB97M-V/6-31g*/VACUUM Single Point" + wB97M_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/VACUUM Transition State Geometry Optimization" + wB97M_V_6_31g_d_VACUUM_Unknown = "wB97M-V/6-31g*/VACUUM Unknown" + wB97M_V_def2_QZVPD_PCM_Force = "wB97M-V/def2-QZVPD/PCM Force" + wB97M_V_def2_QZVPD_PCM_Frequency_Analysis = "wB97M-V/def2-QZVPD/PCM Frequency Analysis" + wB97M_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_QZVPD_PCM_Geometry_Optimization = "wB97M-V/def2-QZVPD/PCM Geometry Optimization" + wB97M_V_def2_QZVPD_PCM_Single_Point = "wB97M-V/def2-QZVPD/PCM Single Point" + wB97M_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/PCM Transition State Geometry Optimization" + wB97M_V_def2_QZVPD_PCM_Unknown = "wB97M-V/def2-QZVPD/PCM Unknown" + wB97M_V_def2_QZVPD_SMD_Force = "wB97M-V/def2-QZVPD/SMD Force" + wB97M_V_def2_QZVPD_SMD_Frequency_Analysis = "wB97M-V/def2-QZVPD/SMD Frequency Analysis" + wB97M_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_QZVPD_SMD_Geometry_Optimization = "wB97M-V/def2-QZVPD/SMD Geometry Optimization" + wB97M_V_def2_QZVPD_SMD_Single_Point = "wB97M-V/def2-QZVPD/SMD Single Point" + wB97M_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/SMD Transition State Geometry Optimization" + wB97M_V_def2_QZVPD_SMD_Unknown = "wB97M-V/def2-QZVPD/SMD Unknown" + wB97M_V_def2_QZVPD_VACUUM_Force = "wB97M-V/def2-QZVPD/VACUUM Force" + wB97M_V_def2_QZVPD_VACUUM_Frequency_Analysis = "wB97M-V/def2-QZVPD/VACUUM Frequency Analysis" + wB97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_QZVPD_VACUUM_Geometry_Optimization = "wB97M-V/def2-QZVPD/VACUUM Geometry Optimization" + wB97M_V_def2_QZVPD_VACUUM_Single_Point = "wB97M-V/def2-QZVPD/VACUUM Single Point" + wB97M_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_QZVPD_VACUUM_Unknown = "wB97M-V/def2-QZVPD/VACUUM Unknown" + wB97M_V_def2_QZVPPD_PCM_Force = "wB97M-V/def2-QZVPPD/PCM Force" + wB97M_V_def2_QZVPPD_PCM_Frequency_Analysis = "wB97M-V/def2-QZVPPD/PCM Frequency Analysis" + wB97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_QZVPPD_PCM_Geometry_Optimization = "wB97M-V/def2-QZVPPD/PCM Geometry Optimization" + wB97M_V_def2_QZVPPD_PCM_Single_Point = "wB97M-V/def2-QZVPPD/PCM Single Point" + wB97M_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/PCM Transition State Geometry Optimization" + wB97M_V_def2_QZVPPD_PCM_Unknown = "wB97M-V/def2-QZVPPD/PCM Unknown" + wB97M_V_def2_QZVPPD_SMD_Force = "wB97M-V/def2-QZVPPD/SMD Force" + wB97M_V_def2_QZVPPD_SMD_Frequency_Analysis = "wB97M-V/def2-QZVPPD/SMD Frequency Analysis" + wB97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_QZVPPD_SMD_Geometry_Optimization = "wB97M-V/def2-QZVPPD/SMD Geometry Optimization" + wB97M_V_def2_QZVPPD_SMD_Single_Point = "wB97M-V/def2-QZVPPD/SMD Single Point" + wB97M_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/SMD Transition State Geometry Optimization" + wB97M_V_def2_QZVPPD_SMD_Unknown = "wB97M-V/def2-QZVPPD/SMD Unknown" + wB97M_V_def2_QZVPPD_VACUUM_Force = "wB97M-V/def2-QZVPPD/VACUUM Force" + wB97M_V_def2_QZVPPD_VACUUM_Frequency_Analysis = "wB97M-V/def2-QZVPPD/VACUUM Frequency Analysis" + wB97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_QZVPPD_VACUUM_Geometry_Optimization = "wB97M-V/def2-QZVPPD/VACUUM Geometry Optimization" + wB97M_V_def2_QZVPPD_VACUUM_Single_Point = "wB97M-V/def2-QZVPPD/VACUUM Single Point" + wB97M_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_QZVPPD_VACUUM_Unknown = "wB97M-V/def2-QZVPPD/VACUUM Unknown" + wB97M_V_def2_SVPD_PCM_Force = "wB97M-V/def2-SVPD/PCM Force" + wB97M_V_def2_SVPD_PCM_Frequency_Analysis = "wB97M-V/def2-SVPD/PCM Frequency Analysis" + wB97M_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_SVPD_PCM_Geometry_Optimization = "wB97M-V/def2-SVPD/PCM Geometry Optimization" + wB97M_V_def2_SVPD_PCM_Single_Point = "wB97M-V/def2-SVPD/PCM Single Point" + wB97M_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/PCM Transition State Geometry Optimization" + wB97M_V_def2_SVPD_PCM_Unknown = "wB97M-V/def2-SVPD/PCM Unknown" + wB97M_V_def2_SVPD_SMD_Force = "wB97M-V/def2-SVPD/SMD Force" + wB97M_V_def2_SVPD_SMD_Frequency_Analysis = "wB97M-V/def2-SVPD/SMD Frequency Analysis" + wB97M_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_SVPD_SMD_Geometry_Optimization = "wB97M-V/def2-SVPD/SMD Geometry Optimization" + wB97M_V_def2_SVPD_SMD_Single_Point = "wB97M-V/def2-SVPD/SMD Single Point" + wB97M_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/SMD Transition State Geometry Optimization" + wB97M_V_def2_SVPD_SMD_Unknown = "wB97M-V/def2-SVPD/SMD Unknown" + wB97M_V_def2_SVPD_VACUUM_Force = "wB97M-V/def2-SVPD/VACUUM Force" + wB97M_V_def2_SVPD_VACUUM_Frequency_Analysis = "wB97M-V/def2-SVPD/VACUUM Frequency Analysis" + wB97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_SVPD_VACUUM_Geometry_Optimization = "wB97M-V/def2-SVPD/VACUUM Geometry Optimization" + wB97M_V_def2_SVPD_VACUUM_Single_Point = "wB97M-V/def2-SVPD/VACUUM Single Point" + wB97M_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_SVPD_VACUUM_Unknown = "wB97M-V/def2-SVPD/VACUUM Unknown" + wB97M_V_def2_TZVPD_PCM_Force = "wB97M-V/def2-TZVPD/PCM Force" + wB97M_V_def2_TZVPD_PCM_Frequency_Analysis = "wB97M-V/def2-TZVPD/PCM Frequency Analysis" + wB97M_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVPD_PCM_Geometry_Optimization = "wB97M-V/def2-TZVPD/PCM Geometry Optimization" + wB97M_V_def2_TZVPD_PCM_Single_Point = "wB97M-V/def2-TZVPD/PCM Single Point" + wB97M_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/PCM Transition State Geometry Optimization" + wB97M_V_def2_TZVPD_PCM_Unknown = "wB97M-V/def2-TZVPD/PCM Unknown" + wB97M_V_def2_TZVPD_SMD_Force = "wB97M-V/def2-TZVPD/SMD Force" + wB97M_V_def2_TZVPD_SMD_Frequency_Analysis = "wB97M-V/def2-TZVPD/SMD Frequency Analysis" + wB97M_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVPD_SMD_Geometry_Optimization = "wB97M-V/def2-TZVPD/SMD Geometry Optimization" + wB97M_V_def2_TZVPD_SMD_Single_Point = "wB97M-V/def2-TZVPD/SMD Single Point" + wB97M_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/SMD Transition State Geometry Optimization" + wB97M_V_def2_TZVPD_SMD_Unknown = "wB97M-V/def2-TZVPD/SMD Unknown" + wB97M_V_def2_TZVPD_VACUUM_Force = "wB97M-V/def2-TZVPD/VACUUM Force" + wB97M_V_def2_TZVPD_VACUUM_Frequency_Analysis = "wB97M-V/def2-TZVPD/VACUUM Frequency Analysis" + wB97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVPD_VACUUM_Geometry_Optimization = "wB97M-V/def2-TZVPD/VACUUM Geometry Optimization" + wB97M_V_def2_TZVPD_VACUUM_Single_Point = "wB97M-V/def2-TZVPD/VACUUM Single Point" + wB97M_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_TZVPD_VACUUM_Unknown = "wB97M-V/def2-TZVPD/VACUUM Unknown" + wB97M_V_def2_TZVPPD_PCM_Force = "wB97M-V/def2-TZVPPD/PCM Force" + wB97M_V_def2_TZVPPD_PCM_Frequency_Analysis = "wB97M-V/def2-TZVPPD/PCM Frequency Analysis" + wB97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVPPD_PCM_Geometry_Optimization = "wB97M-V/def2-TZVPPD/PCM Geometry Optimization" + wB97M_V_def2_TZVPPD_PCM_Single_Point = "wB97M-V/def2-TZVPPD/PCM Single Point" + wB97M_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/PCM Transition State Geometry Optimization" + wB97M_V_def2_TZVPPD_PCM_Unknown = "wB97M-V/def2-TZVPPD/PCM Unknown" + wB97M_V_def2_TZVPPD_SMD_Force = "wB97M-V/def2-TZVPPD/SMD Force" + wB97M_V_def2_TZVPPD_SMD_Frequency_Analysis = "wB97M-V/def2-TZVPPD/SMD Frequency Analysis" + wB97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVPPD_SMD_Geometry_Optimization = "wB97M-V/def2-TZVPPD/SMD Geometry Optimization" + wB97M_V_def2_TZVPPD_SMD_Single_Point = "wB97M-V/def2-TZVPPD/SMD Single Point" + wB97M_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/SMD Transition State Geometry Optimization" + wB97M_V_def2_TZVPPD_SMD_Unknown = "wB97M-V/def2-TZVPPD/SMD Unknown" + wB97M_V_def2_TZVPPD_VACUUM_Force = "wB97M-V/def2-TZVPPD/VACUUM Force" + wB97M_V_def2_TZVPPD_VACUUM_Frequency_Analysis = "wB97M-V/def2-TZVPPD/VACUUM Frequency Analysis" + wB97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVPPD_VACUUM_Geometry_Optimization = "wB97M-V/def2-TZVPPD/VACUUM Geometry Optimization" + wB97M_V_def2_TZVPPD_VACUUM_Single_Point = "wB97M-V/def2-TZVPPD/VACUUM Single Point" + wB97M_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_TZVPPD_VACUUM_Unknown = "wB97M-V/def2-TZVPPD/VACUUM Unknown" + wB97M_V_def2_TZVPP_PCM_Force = "wB97M-V/def2-TZVPP/PCM Force" + wB97M_V_def2_TZVPP_PCM_Frequency_Analysis = "wB97M-V/def2-TZVPP/PCM Frequency Analysis" + wB97M_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVPP_PCM_Geometry_Optimization = "wB97M-V/def2-TZVPP/PCM Geometry Optimization" + wB97M_V_def2_TZVPP_PCM_Single_Point = "wB97M-V/def2-TZVPP/PCM Single Point" + wB97M_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/PCM Transition State Geometry Optimization" + wB97M_V_def2_TZVPP_PCM_Unknown = "wB97M-V/def2-TZVPP/PCM Unknown" + wB97M_V_def2_TZVPP_SMD_Force = "wB97M-V/def2-TZVPP/SMD Force" + wB97M_V_def2_TZVPP_SMD_Frequency_Analysis = "wB97M-V/def2-TZVPP/SMD Frequency Analysis" + wB97M_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVPP_SMD_Geometry_Optimization = "wB97M-V/def2-TZVPP/SMD Geometry Optimization" + wB97M_V_def2_TZVPP_SMD_Single_Point = "wB97M-V/def2-TZVPP/SMD Single Point" + wB97M_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/SMD Transition State Geometry Optimization" + wB97M_V_def2_TZVPP_SMD_Unknown = "wB97M-V/def2-TZVPP/SMD Unknown" + wB97M_V_def2_TZVPP_VACUUM_Force = "wB97M-V/def2-TZVPP/VACUUM Force" + wB97M_V_def2_TZVPP_VACUUM_Frequency_Analysis = "wB97M-V/def2-TZVPP/VACUUM Frequency Analysis" + wB97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVPP_VACUUM_Geometry_Optimization = "wB97M-V/def2-TZVPP/VACUUM Geometry Optimization" + wB97M_V_def2_TZVPP_VACUUM_Single_Point = "wB97M-V/def2-TZVPP/VACUUM Single Point" + wB97M_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_TZVPP_VACUUM_Unknown = "wB97M-V/def2-TZVPP/VACUUM Unknown" + wB97M_V_def2_TZVP_PCM_Force = "wB97M-V/def2-TZVP/PCM Force" + wB97M_V_def2_TZVP_PCM_Frequency_Analysis = "wB97M-V/def2-TZVP/PCM Frequency Analysis" + wB97M_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVP_PCM_Geometry_Optimization = "wB97M-V/def2-TZVP/PCM Geometry Optimization" + wB97M_V_def2_TZVP_PCM_Single_Point = "wB97M-V/def2-TZVP/PCM Single Point" + wB97M_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/PCM Transition State Geometry Optimization" + wB97M_V_def2_TZVP_PCM_Unknown = "wB97M-V/def2-TZVP/PCM Unknown" + wB97M_V_def2_TZVP_SMD_Force = "wB97M-V/def2-TZVP/SMD Force" + wB97M_V_def2_TZVP_SMD_Frequency_Analysis = "wB97M-V/def2-TZVP/SMD Frequency Analysis" + wB97M_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVP_SMD_Geometry_Optimization = "wB97M-V/def2-TZVP/SMD Geometry Optimization" + wB97M_V_def2_TZVP_SMD_Single_Point = "wB97M-V/def2-TZVP/SMD Single Point" + wB97M_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/SMD Transition State Geometry Optimization" + wB97M_V_def2_TZVP_SMD_Unknown = "wB97M-V/def2-TZVP/SMD Unknown" + wB97M_V_def2_TZVP_VACUUM_Force = "wB97M-V/def2-TZVP/VACUUM Force" + wB97M_V_def2_TZVP_VACUUM_Frequency_Analysis = "wB97M-V/def2-TZVP/VACUUM Frequency Analysis" + wB97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97M_V_def2_TZVP_VACUUM_Geometry_Optimization = "wB97M-V/def2-TZVP/VACUUM Geometry Optimization" + wB97M_V_def2_TZVP_VACUUM_Single_Point = "wB97M-V/def2-TZVP/VACUUM Single Point" + wB97M_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_TZVP_VACUUM_Unknown = "wB97M-V/def2-TZVP/VACUUM Unknown" + wB97X_D3_6_31g_d_PCM_Force = "wB97X-D3/6-31g*/PCM Force" + wB97X_D3_6_31g_d_PCM_Frequency_Analysis = "wB97X-D3/6-31g*/PCM Frequency Analysis" + wB97X_D3_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/6-31g*/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_6_31g_d_PCM_Geometry_Optimization = "wB97X-D3/6-31g*/PCM Geometry Optimization" + wB97X_D3_6_31g_d_PCM_Single_Point = "wB97X-D3/6-31g*/PCM Single Point" + wB97X_D3_6_31g_d_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/PCM Transition State Geometry Optimization" + wB97X_D3_6_31g_d_PCM_Unknown = "wB97X-D3/6-31g*/PCM Unknown" + wB97X_D3_6_31g_d_SMD_Force = "wB97X-D3/6-31g*/SMD Force" + wB97X_D3_6_31g_d_SMD_Frequency_Analysis = "wB97X-D3/6-31g*/SMD Frequency Analysis" + wB97X_D3_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/6-31g*/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_6_31g_d_SMD_Geometry_Optimization = "wB97X-D3/6-31g*/SMD Geometry Optimization" + wB97X_D3_6_31g_d_SMD_Single_Point = "wB97X-D3/6-31g*/SMD Single Point" + wB97X_D3_6_31g_d_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/SMD Transition State Geometry Optimization" + wB97X_D3_6_31g_d_SMD_Unknown = "wB97X-D3/6-31g*/SMD Unknown" + wB97X_D3_6_31g_d_VACUUM_Force = "wB97X-D3/6-31g*/VACUUM Force" + wB97X_D3_6_31g_d_VACUUM_Frequency_Analysis = "wB97X-D3/6-31g*/VACUUM Frequency Analysis" + wB97X_D3_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_6_31g_d_VACUUM_Geometry_Optimization = "wB97X-D3/6-31g*/VACUUM Geometry Optimization" + wB97X_D3_6_31g_d_VACUUM_Single_Point = "wB97X-D3/6-31g*/VACUUM Single Point" + wB97X_D3_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/VACUUM Transition State Geometry Optimization" + wB97X_D3_6_31g_d_VACUUM_Unknown = "wB97X-D3/6-31g*/VACUUM Unknown" + wB97X_D3_def2_QZVPD_PCM_Force = "wB97X-D3/def2-QZVPD/PCM Force" + wB97X_D3_def2_QZVPD_PCM_Frequency_Analysis = "wB97X-D3/def2-QZVPD/PCM Frequency Analysis" + wB97X_D3_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_QZVPD_PCM_Geometry_Optimization = "wB97X-D3/def2-QZVPD/PCM Geometry Optimization" + wB97X_D3_def2_QZVPD_PCM_Single_Point = "wB97X-D3/def2-QZVPD/PCM Single Point" + wB97X_D3_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/PCM Transition State Geometry Optimization" + wB97X_D3_def2_QZVPD_PCM_Unknown = "wB97X-D3/def2-QZVPD/PCM Unknown" + wB97X_D3_def2_QZVPD_SMD_Force = "wB97X-D3/def2-QZVPD/SMD Force" + wB97X_D3_def2_QZVPD_SMD_Frequency_Analysis = "wB97X-D3/def2-QZVPD/SMD Frequency Analysis" + wB97X_D3_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_QZVPD_SMD_Geometry_Optimization = "wB97X-D3/def2-QZVPD/SMD Geometry Optimization" + wB97X_D3_def2_QZVPD_SMD_Single_Point = "wB97X-D3/def2-QZVPD/SMD Single Point" + wB97X_D3_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/SMD Transition State Geometry Optimization" + wB97X_D3_def2_QZVPD_SMD_Unknown = "wB97X-D3/def2-QZVPD/SMD Unknown" + wB97X_D3_def2_QZVPD_VACUUM_Force = "wB97X-D3/def2-QZVPD/VACUUM Force" + wB97X_D3_def2_QZVPD_VACUUM_Frequency_Analysis = "wB97X-D3/def2-QZVPD/VACUUM Frequency Analysis" + wB97X_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_QZVPD_VACUUM_Geometry_Optimization = "wB97X-D3/def2-QZVPD/VACUUM Geometry Optimization" + wB97X_D3_def2_QZVPD_VACUUM_Single_Point = "wB97X-D3/def2-QZVPD/VACUUM Single Point" + wB97X_D3_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_QZVPD_VACUUM_Unknown = "wB97X-D3/def2-QZVPD/VACUUM Unknown" + wB97X_D3_def2_QZVPPD_PCM_Force = "wB97X-D3/def2-QZVPPD/PCM Force" + wB97X_D3_def2_QZVPPD_PCM_Frequency_Analysis = "wB97X-D3/def2-QZVPPD/PCM Frequency Analysis" + wB97X_D3_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_QZVPPD_PCM_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/PCM Geometry Optimization" + wB97X_D3_def2_QZVPPD_PCM_Single_Point = "wB97X-D3/def2-QZVPPD/PCM Single Point" + wB97X_D3_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/PCM Transition State Geometry Optimization" + wB97X_D3_def2_QZVPPD_PCM_Unknown = "wB97X-D3/def2-QZVPPD/PCM Unknown" + wB97X_D3_def2_QZVPPD_SMD_Force = "wB97X-D3/def2-QZVPPD/SMD Force" + wB97X_D3_def2_QZVPPD_SMD_Frequency_Analysis = "wB97X-D3/def2-QZVPPD/SMD Frequency Analysis" + wB97X_D3_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_QZVPPD_SMD_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/SMD Geometry Optimization" + wB97X_D3_def2_QZVPPD_SMD_Single_Point = "wB97X-D3/def2-QZVPPD/SMD Single Point" + wB97X_D3_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/SMD Transition State Geometry Optimization" + wB97X_D3_def2_QZVPPD_SMD_Unknown = "wB97X-D3/def2-QZVPPD/SMD Unknown" + wB97X_D3_def2_QZVPPD_VACUUM_Force = "wB97X-D3/def2-QZVPPD/VACUUM Force" + wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Analysis = "wB97X-D3/def2-QZVPPD/VACUUM Frequency Analysis" + wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_QZVPPD_VACUUM_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/VACUUM Geometry Optimization" + wB97X_D3_def2_QZVPPD_VACUUM_Single_Point = "wB97X-D3/def2-QZVPPD/VACUUM Single Point" + wB97X_D3_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_QZVPPD_VACUUM_Unknown = "wB97X-D3/def2-QZVPPD/VACUUM Unknown" + wB97X_D3_def2_SVPD_PCM_Force = "wB97X-D3/def2-SVPD/PCM Force" + wB97X_D3_def2_SVPD_PCM_Frequency_Analysis = "wB97X-D3/def2-SVPD/PCM Frequency Analysis" + wB97X_D3_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_SVPD_PCM_Geometry_Optimization = "wB97X-D3/def2-SVPD/PCM Geometry Optimization" + wB97X_D3_def2_SVPD_PCM_Single_Point = "wB97X-D3/def2-SVPD/PCM Single Point" + wB97X_D3_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/PCM Transition State Geometry Optimization" + wB97X_D3_def2_SVPD_PCM_Unknown = "wB97X-D3/def2-SVPD/PCM Unknown" + wB97X_D3_def2_SVPD_SMD_Force = "wB97X-D3/def2-SVPD/SMD Force" + wB97X_D3_def2_SVPD_SMD_Frequency_Analysis = "wB97X-D3/def2-SVPD/SMD Frequency Analysis" + wB97X_D3_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_SVPD_SMD_Geometry_Optimization = "wB97X-D3/def2-SVPD/SMD Geometry Optimization" + wB97X_D3_def2_SVPD_SMD_Single_Point = "wB97X-D3/def2-SVPD/SMD Single Point" + wB97X_D3_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/SMD Transition State Geometry Optimization" + wB97X_D3_def2_SVPD_SMD_Unknown = "wB97X-D3/def2-SVPD/SMD Unknown" + wB97X_D3_def2_SVPD_VACUUM_Force = "wB97X-D3/def2-SVPD/VACUUM Force" + wB97X_D3_def2_SVPD_VACUUM_Frequency_Analysis = "wB97X-D3/def2-SVPD/VACUUM Frequency Analysis" + wB97X_D3_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_SVPD_VACUUM_Geometry_Optimization = "wB97X-D3/def2-SVPD/VACUUM Geometry Optimization" + wB97X_D3_def2_SVPD_VACUUM_Single_Point = "wB97X-D3/def2-SVPD/VACUUM Single Point" + wB97X_D3_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_SVPD_VACUUM_Unknown = "wB97X-D3/def2-SVPD/VACUUM Unknown" + wB97X_D3_def2_TZVPD_PCM_Force = "wB97X-D3/def2-TZVPD/PCM Force" + wB97X_D3_def2_TZVPD_PCM_Frequency_Analysis = "wB97X-D3/def2-TZVPD/PCM Frequency Analysis" + wB97X_D3_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVPD_PCM_Geometry_Optimization = "wB97X-D3/def2-TZVPD/PCM Geometry Optimization" + wB97X_D3_def2_TZVPD_PCM_Single_Point = "wB97X-D3/def2-TZVPD/PCM Single Point" + wB97X_D3_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/PCM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPD_PCM_Unknown = "wB97X-D3/def2-TZVPD/PCM Unknown" + wB97X_D3_def2_TZVPD_SMD_Force = "wB97X-D3/def2-TZVPD/SMD Force" + wB97X_D3_def2_TZVPD_SMD_Frequency_Analysis = "wB97X-D3/def2-TZVPD/SMD Frequency Analysis" + wB97X_D3_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVPD_SMD_Geometry_Optimization = "wB97X-D3/def2-TZVPD/SMD Geometry Optimization" + wB97X_D3_def2_TZVPD_SMD_Single_Point = "wB97X-D3/def2-TZVPD/SMD Single Point" + wB97X_D3_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/SMD Transition State Geometry Optimization" + wB97X_D3_def2_TZVPD_SMD_Unknown = "wB97X-D3/def2-TZVPD/SMD Unknown" + wB97X_D3_def2_TZVPD_VACUUM_Force = "wB97X-D3/def2-TZVPD/VACUUM Force" + wB97X_D3_def2_TZVPD_VACUUM_Frequency_Analysis = "wB97X-D3/def2-TZVPD/VACUUM Frequency Analysis" + wB97X_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVPD_VACUUM_Geometry_Optimization = "wB97X-D3/def2-TZVPD/VACUUM Geometry Optimization" + wB97X_D3_def2_TZVPD_VACUUM_Single_Point = "wB97X-D3/def2-TZVPD/VACUUM Single Point" + wB97X_D3_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPD_VACUUM_Unknown = "wB97X-D3/def2-TZVPD/VACUUM Unknown" + wB97X_D3_def2_TZVPPD_PCM_Force = "wB97X-D3/def2-TZVPPD/PCM Force" + wB97X_D3_def2_TZVPPD_PCM_Frequency_Analysis = "wB97X-D3/def2-TZVPPD/PCM Frequency Analysis" + wB97X_D3_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVPPD_PCM_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/PCM Geometry Optimization" + wB97X_D3_def2_TZVPPD_PCM_Single_Point = "wB97X-D3/def2-TZVPPD/PCM Single Point" + wB97X_D3_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/PCM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPPD_PCM_Unknown = "wB97X-D3/def2-TZVPPD/PCM Unknown" + wB97X_D3_def2_TZVPPD_SMD_Force = "wB97X-D3/def2-TZVPPD/SMD Force" + wB97X_D3_def2_TZVPPD_SMD_Frequency_Analysis = "wB97X-D3/def2-TZVPPD/SMD Frequency Analysis" + wB97X_D3_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVPPD_SMD_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/SMD Geometry Optimization" + wB97X_D3_def2_TZVPPD_SMD_Single_Point = "wB97X-D3/def2-TZVPPD/SMD Single Point" + wB97X_D3_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/SMD Transition State Geometry Optimization" + wB97X_D3_def2_TZVPPD_SMD_Unknown = "wB97X-D3/def2-TZVPPD/SMD Unknown" + wB97X_D3_def2_TZVPPD_VACUUM_Force = "wB97X-D3/def2-TZVPPD/VACUUM Force" + wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Analysis = "wB97X-D3/def2-TZVPPD/VACUUM Frequency Analysis" + wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVPPD_VACUUM_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/VACUUM Geometry Optimization" + wB97X_D3_def2_TZVPPD_VACUUM_Single_Point = "wB97X-D3/def2-TZVPPD/VACUUM Single Point" + wB97X_D3_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPPD_VACUUM_Unknown = "wB97X-D3/def2-TZVPPD/VACUUM Unknown" + wB97X_D3_def2_TZVPP_PCM_Force = "wB97X-D3/def2-TZVPP/PCM Force" + wB97X_D3_def2_TZVPP_PCM_Frequency_Analysis = "wB97X-D3/def2-TZVPP/PCM Frequency Analysis" + wB97X_D3_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVPP_PCM_Geometry_Optimization = "wB97X-D3/def2-TZVPP/PCM Geometry Optimization" + wB97X_D3_def2_TZVPP_PCM_Single_Point = "wB97X-D3/def2-TZVPP/PCM Single Point" + wB97X_D3_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/PCM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPP_PCM_Unknown = "wB97X-D3/def2-TZVPP/PCM Unknown" + wB97X_D3_def2_TZVPP_SMD_Force = "wB97X-D3/def2-TZVPP/SMD Force" + wB97X_D3_def2_TZVPP_SMD_Frequency_Analysis = "wB97X-D3/def2-TZVPP/SMD Frequency Analysis" + wB97X_D3_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVPP_SMD_Geometry_Optimization = "wB97X-D3/def2-TZVPP/SMD Geometry Optimization" + wB97X_D3_def2_TZVPP_SMD_Single_Point = "wB97X-D3/def2-TZVPP/SMD Single Point" + wB97X_D3_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/SMD Transition State Geometry Optimization" + wB97X_D3_def2_TZVPP_SMD_Unknown = "wB97X-D3/def2-TZVPP/SMD Unknown" + wB97X_D3_def2_TZVPP_VACUUM_Force = "wB97X-D3/def2-TZVPP/VACUUM Force" + wB97X_D3_def2_TZVPP_VACUUM_Frequency_Analysis = "wB97X-D3/def2-TZVPP/VACUUM Frequency Analysis" + wB97X_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVPP_VACUUM_Geometry_Optimization = "wB97X-D3/def2-TZVPP/VACUUM Geometry Optimization" + wB97X_D3_def2_TZVPP_VACUUM_Single_Point = "wB97X-D3/def2-TZVPP/VACUUM Single Point" + wB97X_D3_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPP_VACUUM_Unknown = "wB97X-D3/def2-TZVPP/VACUUM Unknown" + wB97X_D3_def2_TZVP_PCM_Force = "wB97X-D3/def2-TZVP/PCM Force" + wB97X_D3_def2_TZVP_PCM_Frequency_Analysis = "wB97X-D3/def2-TZVP/PCM Frequency Analysis" + wB97X_D3_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVP_PCM_Geometry_Optimization = "wB97X-D3/def2-TZVP/PCM Geometry Optimization" + wB97X_D3_def2_TZVP_PCM_Single_Point = "wB97X-D3/def2-TZVP/PCM Single Point" + wB97X_D3_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/PCM Transition State Geometry Optimization" + wB97X_D3_def2_TZVP_PCM_Unknown = "wB97X-D3/def2-TZVP/PCM Unknown" + wB97X_D3_def2_TZVP_SMD_Force = "wB97X-D3/def2-TZVP/SMD Force" + wB97X_D3_def2_TZVP_SMD_Frequency_Analysis = "wB97X-D3/def2-TZVP/SMD Frequency Analysis" + wB97X_D3_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVP_SMD_Geometry_Optimization = "wB97X-D3/def2-TZVP/SMD Geometry Optimization" + wB97X_D3_def2_TZVP_SMD_Single_Point = "wB97X-D3/def2-TZVP/SMD Single Point" + wB97X_D3_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/SMD Transition State Geometry Optimization" + wB97X_D3_def2_TZVP_SMD_Unknown = "wB97X-D3/def2-TZVP/SMD Unknown" + wB97X_D3_def2_TZVP_VACUUM_Force = "wB97X-D3/def2-TZVP/VACUUM Force" + wB97X_D3_def2_TZVP_VACUUM_Frequency_Analysis = "wB97X-D3/def2-TZVP/VACUUM Frequency Analysis" + wB97X_D3_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D3_def2_TZVP_VACUUM_Geometry_Optimization = "wB97X-D3/def2-TZVP/VACUUM Geometry Optimization" + wB97X_D3_def2_TZVP_VACUUM_Single_Point = "wB97X-D3/def2-TZVP/VACUUM Single Point" + wB97X_D3_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_TZVP_VACUUM_Unknown = "wB97X-D3/def2-TZVP/VACUUM Unknown" + wB97X_D_6_31g_d_PCM_Force = "wB97X-D/6-31g*/PCM Force" + wB97X_D_6_31g_d_PCM_Frequency_Analysis = "wB97X-D/6-31g*/PCM Frequency Analysis" + wB97X_D_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/6-31g*/PCM Frequency Flattening Geometry Optimization" + wB97X_D_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_6_31g_d_PCM_Geometry_Optimization = "wB97X-D/6-31g*/PCM Geometry Optimization" + wB97X_D_6_31g_d_PCM_Single_Point = "wB97X-D/6-31g*/PCM Single Point" + wB97X_D_6_31g_d_PCM_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/PCM Transition State Geometry Optimization" + wB97X_D_6_31g_d_PCM_Unknown = "wB97X-D/6-31g*/PCM Unknown" + wB97X_D_6_31g_d_SMD_Force = "wB97X-D/6-31g*/SMD Force" + wB97X_D_6_31g_d_SMD_Frequency_Analysis = "wB97X-D/6-31g*/SMD Frequency Analysis" + wB97X_D_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/6-31g*/SMD Frequency Flattening Geometry Optimization" + wB97X_D_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D_6_31g_d_SMD_Geometry_Optimization = "wB97X-D/6-31g*/SMD Geometry Optimization" + wB97X_D_6_31g_d_SMD_Single_Point = "wB97X-D/6-31g*/SMD Single Point" + wB97X_D_6_31g_d_SMD_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/SMD Transition State Geometry Optimization" + wB97X_D_6_31g_d_SMD_Unknown = "wB97X-D/6-31g*/SMD Unknown" + wB97X_D_6_31g_d_VACUUM_Force = "wB97X-D/6-31g*/VACUUM Force" + wB97X_D_6_31g_d_VACUUM_Frequency_Analysis = "wB97X-D/6-31g*/VACUUM Frequency Analysis" + wB97X_D_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_6_31g_d_VACUUM_Geometry_Optimization = "wB97X-D/6-31g*/VACUUM Geometry Optimization" + wB97X_D_6_31g_d_VACUUM_Single_Point = "wB97X-D/6-31g*/VACUUM Single Point" + wB97X_D_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/VACUUM Transition State Geometry Optimization" + wB97X_D_6_31g_d_VACUUM_Unknown = "wB97X-D/6-31g*/VACUUM Unknown" + wB97X_D_def2_QZVPD_PCM_Force = "wB97X-D/def2-QZVPD/PCM Force" + wB97X_D_def2_QZVPD_PCM_Frequency_Analysis = "wB97X-D/def2-QZVPD/PCM Frequency Analysis" + wB97X_D_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_QZVPD_PCM_Geometry_Optimization = "wB97X-D/def2-QZVPD/PCM Geometry Optimization" + wB97X_D_def2_QZVPD_PCM_Single_Point = "wB97X-D/def2-QZVPD/PCM Single Point" + wB97X_D_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/PCM Transition State Geometry Optimization" + wB97X_D_def2_QZVPD_PCM_Unknown = "wB97X-D/def2-QZVPD/PCM Unknown" + wB97X_D_def2_QZVPD_SMD_Force = "wB97X-D/def2-QZVPD/SMD Force" + wB97X_D_def2_QZVPD_SMD_Frequency_Analysis = "wB97X-D/def2-QZVPD/SMD Frequency Analysis" + wB97X_D_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_QZVPD_SMD_Geometry_Optimization = "wB97X-D/def2-QZVPD/SMD Geometry Optimization" + wB97X_D_def2_QZVPD_SMD_Single_Point = "wB97X-D/def2-QZVPD/SMD Single Point" + wB97X_D_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/SMD Transition State Geometry Optimization" + wB97X_D_def2_QZVPD_SMD_Unknown = "wB97X-D/def2-QZVPD/SMD Unknown" + wB97X_D_def2_QZVPD_VACUUM_Force = "wB97X-D/def2-QZVPD/VACUUM Force" + wB97X_D_def2_QZVPD_VACUUM_Frequency_Analysis = "wB97X-D/def2-QZVPD/VACUUM Frequency Analysis" + wB97X_D_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_QZVPD_VACUUM_Geometry_Optimization = "wB97X-D/def2-QZVPD/VACUUM Geometry Optimization" + wB97X_D_def2_QZVPD_VACUUM_Single_Point = "wB97X-D/def2-QZVPD/VACUUM Single Point" + wB97X_D_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_QZVPD_VACUUM_Unknown = "wB97X-D/def2-QZVPD/VACUUM Unknown" + wB97X_D_def2_QZVPPD_PCM_Force = "wB97X-D/def2-QZVPPD/PCM Force" + wB97X_D_def2_QZVPPD_PCM_Frequency_Analysis = "wB97X-D/def2-QZVPPD/PCM Frequency Analysis" + wB97X_D_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_QZVPPD_PCM_Geometry_Optimization = "wB97X-D/def2-QZVPPD/PCM Geometry Optimization" + wB97X_D_def2_QZVPPD_PCM_Single_Point = "wB97X-D/def2-QZVPPD/PCM Single Point" + wB97X_D_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/PCM Transition State Geometry Optimization" + wB97X_D_def2_QZVPPD_PCM_Unknown = "wB97X-D/def2-QZVPPD/PCM Unknown" + wB97X_D_def2_QZVPPD_SMD_Force = "wB97X-D/def2-QZVPPD/SMD Force" + wB97X_D_def2_QZVPPD_SMD_Frequency_Analysis = "wB97X-D/def2-QZVPPD/SMD Frequency Analysis" + wB97X_D_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_QZVPPD_SMD_Geometry_Optimization = "wB97X-D/def2-QZVPPD/SMD Geometry Optimization" + wB97X_D_def2_QZVPPD_SMD_Single_Point = "wB97X-D/def2-QZVPPD/SMD Single Point" + wB97X_D_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/SMD Transition State Geometry Optimization" + wB97X_D_def2_QZVPPD_SMD_Unknown = "wB97X-D/def2-QZVPPD/SMD Unknown" + wB97X_D_def2_QZVPPD_VACUUM_Force = "wB97X-D/def2-QZVPPD/VACUUM Force" + wB97X_D_def2_QZVPPD_VACUUM_Frequency_Analysis = "wB97X-D/def2-QZVPPD/VACUUM Frequency Analysis" + wB97X_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_QZVPPD_VACUUM_Geometry_Optimization = "wB97X-D/def2-QZVPPD/VACUUM Geometry Optimization" + wB97X_D_def2_QZVPPD_VACUUM_Single_Point = "wB97X-D/def2-QZVPPD/VACUUM Single Point" + wB97X_D_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_QZVPPD_VACUUM_Unknown = "wB97X-D/def2-QZVPPD/VACUUM Unknown" + wB97X_D_def2_SVPD_PCM_Force = "wB97X-D/def2-SVPD/PCM Force" + wB97X_D_def2_SVPD_PCM_Frequency_Analysis = "wB97X-D/def2-SVPD/PCM Frequency Analysis" + wB97X_D_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_SVPD_PCM_Geometry_Optimization = "wB97X-D/def2-SVPD/PCM Geometry Optimization" + wB97X_D_def2_SVPD_PCM_Single_Point = "wB97X-D/def2-SVPD/PCM Single Point" + wB97X_D_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/PCM Transition State Geometry Optimization" + wB97X_D_def2_SVPD_PCM_Unknown = "wB97X-D/def2-SVPD/PCM Unknown" + wB97X_D_def2_SVPD_SMD_Force = "wB97X-D/def2-SVPD/SMD Force" + wB97X_D_def2_SVPD_SMD_Frequency_Analysis = "wB97X-D/def2-SVPD/SMD Frequency Analysis" + wB97X_D_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_SVPD_SMD_Geometry_Optimization = "wB97X-D/def2-SVPD/SMD Geometry Optimization" + wB97X_D_def2_SVPD_SMD_Single_Point = "wB97X-D/def2-SVPD/SMD Single Point" + wB97X_D_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/SMD Transition State Geometry Optimization" + wB97X_D_def2_SVPD_SMD_Unknown = "wB97X-D/def2-SVPD/SMD Unknown" + wB97X_D_def2_SVPD_VACUUM_Force = "wB97X-D/def2-SVPD/VACUUM Force" + wB97X_D_def2_SVPD_VACUUM_Frequency_Analysis = "wB97X-D/def2-SVPD/VACUUM Frequency Analysis" + wB97X_D_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_SVPD_VACUUM_Geometry_Optimization = "wB97X-D/def2-SVPD/VACUUM Geometry Optimization" + wB97X_D_def2_SVPD_VACUUM_Single_Point = "wB97X-D/def2-SVPD/VACUUM Single Point" + wB97X_D_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_SVPD_VACUUM_Unknown = "wB97X-D/def2-SVPD/VACUUM Unknown" + wB97X_D_def2_TZVPD_PCM_Force = "wB97X-D/def2-TZVPD/PCM Force" + wB97X_D_def2_TZVPD_PCM_Frequency_Analysis = "wB97X-D/def2-TZVPD/PCM Frequency Analysis" + wB97X_D_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVPD_PCM_Geometry_Optimization = "wB97X-D/def2-TZVPD/PCM Geometry Optimization" + wB97X_D_def2_TZVPD_PCM_Single_Point = "wB97X-D/def2-TZVPD/PCM Single Point" + wB97X_D_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/PCM Transition State Geometry Optimization" + wB97X_D_def2_TZVPD_PCM_Unknown = "wB97X-D/def2-TZVPD/PCM Unknown" + wB97X_D_def2_TZVPD_SMD_Force = "wB97X-D/def2-TZVPD/SMD Force" + wB97X_D_def2_TZVPD_SMD_Frequency_Analysis = "wB97X-D/def2-TZVPD/SMD Frequency Analysis" + wB97X_D_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVPD_SMD_Geometry_Optimization = "wB97X-D/def2-TZVPD/SMD Geometry Optimization" + wB97X_D_def2_TZVPD_SMD_Single_Point = "wB97X-D/def2-TZVPD/SMD Single Point" + wB97X_D_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/SMD Transition State Geometry Optimization" + wB97X_D_def2_TZVPD_SMD_Unknown = "wB97X-D/def2-TZVPD/SMD Unknown" + wB97X_D_def2_TZVPD_VACUUM_Force = "wB97X-D/def2-TZVPD/VACUUM Force" + wB97X_D_def2_TZVPD_VACUUM_Frequency_Analysis = "wB97X-D/def2-TZVPD/VACUUM Frequency Analysis" + wB97X_D_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVPD_VACUUM_Geometry_Optimization = "wB97X-D/def2-TZVPD/VACUUM Geometry Optimization" + wB97X_D_def2_TZVPD_VACUUM_Single_Point = "wB97X-D/def2-TZVPD/VACUUM Single Point" + wB97X_D_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_TZVPD_VACUUM_Unknown = "wB97X-D/def2-TZVPD/VACUUM Unknown" + wB97X_D_def2_TZVPPD_PCM_Force = "wB97X-D/def2-TZVPPD/PCM Force" + wB97X_D_def2_TZVPPD_PCM_Frequency_Analysis = "wB97X-D/def2-TZVPPD/PCM Frequency Analysis" + wB97X_D_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVPPD_PCM_Geometry_Optimization = "wB97X-D/def2-TZVPPD/PCM Geometry Optimization" + wB97X_D_def2_TZVPPD_PCM_Single_Point = "wB97X-D/def2-TZVPPD/PCM Single Point" + wB97X_D_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/PCM Transition State Geometry Optimization" + wB97X_D_def2_TZVPPD_PCM_Unknown = "wB97X-D/def2-TZVPPD/PCM Unknown" + wB97X_D_def2_TZVPPD_SMD_Force = "wB97X-D/def2-TZVPPD/SMD Force" + wB97X_D_def2_TZVPPD_SMD_Frequency_Analysis = "wB97X-D/def2-TZVPPD/SMD Frequency Analysis" + wB97X_D_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVPPD_SMD_Geometry_Optimization = "wB97X-D/def2-TZVPPD/SMD Geometry Optimization" + wB97X_D_def2_TZVPPD_SMD_Single_Point = "wB97X-D/def2-TZVPPD/SMD Single Point" + wB97X_D_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/SMD Transition State Geometry Optimization" + wB97X_D_def2_TZVPPD_SMD_Unknown = "wB97X-D/def2-TZVPPD/SMD Unknown" + wB97X_D_def2_TZVPPD_VACUUM_Force = "wB97X-D/def2-TZVPPD/VACUUM Force" + wB97X_D_def2_TZVPPD_VACUUM_Frequency_Analysis = "wB97X-D/def2-TZVPPD/VACUUM Frequency Analysis" + wB97X_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVPPD_VACUUM_Geometry_Optimization = "wB97X-D/def2-TZVPPD/VACUUM Geometry Optimization" + wB97X_D_def2_TZVPPD_VACUUM_Single_Point = "wB97X-D/def2-TZVPPD/VACUUM Single Point" + wB97X_D_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_TZVPPD_VACUUM_Unknown = "wB97X-D/def2-TZVPPD/VACUUM Unknown" + wB97X_D_def2_TZVPP_PCM_Force = "wB97X-D/def2-TZVPP/PCM Force" + wB97X_D_def2_TZVPP_PCM_Frequency_Analysis = "wB97X-D/def2-TZVPP/PCM Frequency Analysis" + wB97X_D_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVPP_PCM_Geometry_Optimization = "wB97X-D/def2-TZVPP/PCM Geometry Optimization" + wB97X_D_def2_TZVPP_PCM_Single_Point = "wB97X-D/def2-TZVPP/PCM Single Point" + wB97X_D_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/PCM Transition State Geometry Optimization" + wB97X_D_def2_TZVPP_PCM_Unknown = "wB97X-D/def2-TZVPP/PCM Unknown" + wB97X_D_def2_TZVPP_SMD_Force = "wB97X-D/def2-TZVPP/SMD Force" + wB97X_D_def2_TZVPP_SMD_Frequency_Analysis = "wB97X-D/def2-TZVPP/SMD Frequency Analysis" + wB97X_D_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVPP_SMD_Geometry_Optimization = "wB97X-D/def2-TZVPP/SMD Geometry Optimization" + wB97X_D_def2_TZVPP_SMD_Single_Point = "wB97X-D/def2-TZVPP/SMD Single Point" + wB97X_D_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/SMD Transition State Geometry Optimization" + wB97X_D_def2_TZVPP_SMD_Unknown = "wB97X-D/def2-TZVPP/SMD Unknown" + wB97X_D_def2_TZVPP_VACUUM_Force = "wB97X-D/def2-TZVPP/VACUUM Force" + wB97X_D_def2_TZVPP_VACUUM_Frequency_Analysis = "wB97X-D/def2-TZVPP/VACUUM Frequency Analysis" + wB97X_D_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVPP_VACUUM_Geometry_Optimization = "wB97X-D/def2-TZVPP/VACUUM Geometry Optimization" + wB97X_D_def2_TZVPP_VACUUM_Single_Point = "wB97X-D/def2-TZVPP/VACUUM Single Point" + wB97X_D_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_TZVPP_VACUUM_Unknown = "wB97X-D/def2-TZVPP/VACUUM Unknown" + wB97X_D_def2_TZVP_PCM_Force = "wB97X-D/def2-TZVP/PCM Force" + wB97X_D_def2_TZVP_PCM_Frequency_Analysis = "wB97X-D/def2-TZVP/PCM Frequency Analysis" + wB97X_D_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVP_PCM_Geometry_Optimization = "wB97X-D/def2-TZVP/PCM Geometry Optimization" + wB97X_D_def2_TZVP_PCM_Single_Point = "wB97X-D/def2-TZVP/PCM Single Point" + wB97X_D_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/PCM Transition State Geometry Optimization" + wB97X_D_def2_TZVP_PCM_Unknown = "wB97X-D/def2-TZVP/PCM Unknown" + wB97X_D_def2_TZVP_SMD_Force = "wB97X-D/def2-TZVP/SMD Force" + wB97X_D_def2_TZVP_SMD_Frequency_Analysis = "wB97X-D/def2-TZVP/SMD Frequency Analysis" + wB97X_D_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVP_SMD_Geometry_Optimization = "wB97X-D/def2-TZVP/SMD Geometry Optimization" + wB97X_D_def2_TZVP_SMD_Single_Point = "wB97X-D/def2-TZVP/SMD Single Point" + wB97X_D_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/SMD Transition State Geometry Optimization" + wB97X_D_def2_TZVP_SMD_Unknown = "wB97X-D/def2-TZVP/SMD Unknown" + wB97X_D_def2_TZVP_VACUUM_Force = "wB97X-D/def2-TZVP/VACUUM Force" + wB97X_D_def2_TZVP_VACUUM_Frequency_Analysis = "wB97X-D/def2-TZVP/VACUUM Frequency Analysis" + wB97X_D_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_D_def2_TZVP_VACUUM_Geometry_Optimization = "wB97X-D/def2-TZVP/VACUUM Geometry Optimization" + wB97X_D_def2_TZVP_VACUUM_Single_Point = "wB97X-D/def2-TZVP/VACUUM Single Point" + wB97X_D_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_TZVP_VACUUM_Unknown = "wB97X-D/def2-TZVP/VACUUM Unknown" + wB97X_V_6_31g_d_PCM_Force = "wB97X-V/6-31g*/PCM Force" + wB97X_V_6_31g_d_PCM_Frequency_Analysis = "wB97X-V/6-31g*/PCM Frequency Analysis" + wB97X_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/6-31g*/PCM Frequency Flattening Geometry Optimization" + wB97X_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_6_31g_d_PCM_Geometry_Optimization = "wB97X-V/6-31g*/PCM Geometry Optimization" + wB97X_V_6_31g_d_PCM_Single_Point = "wB97X-V/6-31g*/PCM Single Point" + wB97X_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/PCM Transition State Geometry Optimization" + wB97X_V_6_31g_d_PCM_Unknown = "wB97X-V/6-31g*/PCM Unknown" + wB97X_V_6_31g_d_SMD_Force = "wB97X-V/6-31g*/SMD Force" + wB97X_V_6_31g_d_SMD_Frequency_Analysis = "wB97X-V/6-31g*/SMD Frequency Analysis" + wB97X_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/6-31g*/SMD Frequency Flattening Geometry Optimization" + wB97X_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_V_6_31g_d_SMD_Geometry_Optimization = "wB97X-V/6-31g*/SMD Geometry Optimization" + wB97X_V_6_31g_d_SMD_Single_Point = "wB97X-V/6-31g*/SMD Single Point" + wB97X_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/SMD Transition State Geometry Optimization" + wB97X_V_6_31g_d_SMD_Unknown = "wB97X-V/6-31g*/SMD Unknown" + wB97X_V_6_31g_d_VACUUM_Force = "wB97X-V/6-31g*/VACUUM Force" + wB97X_V_6_31g_d_VACUUM_Frequency_Analysis = "wB97X-V/6-31g*/VACUUM Frequency Analysis" + wB97X_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_6_31g_d_VACUUM_Geometry_Optimization = "wB97X-V/6-31g*/VACUUM Geometry Optimization" + wB97X_V_6_31g_d_VACUUM_Single_Point = "wB97X-V/6-31g*/VACUUM Single Point" + wB97X_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/VACUUM Transition State Geometry Optimization" + wB97X_V_6_31g_d_VACUUM_Unknown = "wB97X-V/6-31g*/VACUUM Unknown" + wB97X_V_def2_QZVPD_PCM_Force = "wB97X-V/def2-QZVPD/PCM Force" + wB97X_V_def2_QZVPD_PCM_Frequency_Analysis = "wB97X-V/def2-QZVPD/PCM Frequency Analysis" + wB97X_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_QZVPD_PCM_Geometry_Optimization = "wB97X-V/def2-QZVPD/PCM Geometry Optimization" + wB97X_V_def2_QZVPD_PCM_Single_Point = "wB97X-V/def2-QZVPD/PCM Single Point" + wB97X_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/PCM Transition State Geometry Optimization" + wB97X_V_def2_QZVPD_PCM_Unknown = "wB97X-V/def2-QZVPD/PCM Unknown" + wB97X_V_def2_QZVPD_SMD_Force = "wB97X-V/def2-QZVPD/SMD Force" + wB97X_V_def2_QZVPD_SMD_Frequency_Analysis = "wB97X-V/def2-QZVPD/SMD Frequency Analysis" + wB97X_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_QZVPD_SMD_Geometry_Optimization = "wB97X-V/def2-QZVPD/SMD Geometry Optimization" + wB97X_V_def2_QZVPD_SMD_Single_Point = "wB97X-V/def2-QZVPD/SMD Single Point" + wB97X_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/SMD Transition State Geometry Optimization" + wB97X_V_def2_QZVPD_SMD_Unknown = "wB97X-V/def2-QZVPD/SMD Unknown" + wB97X_V_def2_QZVPD_VACUUM_Force = "wB97X-V/def2-QZVPD/VACUUM Force" + wB97X_V_def2_QZVPD_VACUUM_Frequency_Analysis = "wB97X-V/def2-QZVPD/VACUUM Frequency Analysis" + wB97X_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_QZVPD_VACUUM_Geometry_Optimization = "wB97X-V/def2-QZVPD/VACUUM Geometry Optimization" + wB97X_V_def2_QZVPD_VACUUM_Single_Point = "wB97X-V/def2-QZVPD/VACUUM Single Point" + wB97X_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_QZVPD_VACUUM_Unknown = "wB97X-V/def2-QZVPD/VACUUM Unknown" + wB97X_V_def2_QZVPPD_PCM_Force = "wB97X-V/def2-QZVPPD/PCM Force" + wB97X_V_def2_QZVPPD_PCM_Frequency_Analysis = "wB97X-V/def2-QZVPPD/PCM Frequency Analysis" + wB97X_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_QZVPPD_PCM_Geometry_Optimization = "wB97X-V/def2-QZVPPD/PCM Geometry Optimization" + wB97X_V_def2_QZVPPD_PCM_Single_Point = "wB97X-V/def2-QZVPPD/PCM Single Point" + wB97X_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/PCM Transition State Geometry Optimization" + wB97X_V_def2_QZVPPD_PCM_Unknown = "wB97X-V/def2-QZVPPD/PCM Unknown" + wB97X_V_def2_QZVPPD_SMD_Force = "wB97X-V/def2-QZVPPD/SMD Force" + wB97X_V_def2_QZVPPD_SMD_Frequency_Analysis = "wB97X-V/def2-QZVPPD/SMD Frequency Analysis" + wB97X_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_QZVPPD_SMD_Geometry_Optimization = "wB97X-V/def2-QZVPPD/SMD Geometry Optimization" + wB97X_V_def2_QZVPPD_SMD_Single_Point = "wB97X-V/def2-QZVPPD/SMD Single Point" + wB97X_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/SMD Transition State Geometry Optimization" + wB97X_V_def2_QZVPPD_SMD_Unknown = "wB97X-V/def2-QZVPPD/SMD Unknown" + wB97X_V_def2_QZVPPD_VACUUM_Force = "wB97X-V/def2-QZVPPD/VACUUM Force" + wB97X_V_def2_QZVPPD_VACUUM_Frequency_Analysis = "wB97X-V/def2-QZVPPD/VACUUM Frequency Analysis" + wB97X_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_QZVPPD_VACUUM_Geometry_Optimization = "wB97X-V/def2-QZVPPD/VACUUM Geometry Optimization" + wB97X_V_def2_QZVPPD_VACUUM_Single_Point = "wB97X-V/def2-QZVPPD/VACUUM Single Point" + wB97X_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_QZVPPD_VACUUM_Unknown = "wB97X-V/def2-QZVPPD/VACUUM Unknown" + wB97X_V_def2_SVPD_PCM_Force = "wB97X-V/def2-SVPD/PCM Force" + wB97X_V_def2_SVPD_PCM_Frequency_Analysis = "wB97X-V/def2-SVPD/PCM Frequency Analysis" + wB97X_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_SVPD_PCM_Geometry_Optimization = "wB97X-V/def2-SVPD/PCM Geometry Optimization" + wB97X_V_def2_SVPD_PCM_Single_Point = "wB97X-V/def2-SVPD/PCM Single Point" + wB97X_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/PCM Transition State Geometry Optimization" + wB97X_V_def2_SVPD_PCM_Unknown = "wB97X-V/def2-SVPD/PCM Unknown" + wB97X_V_def2_SVPD_SMD_Force = "wB97X-V/def2-SVPD/SMD Force" + wB97X_V_def2_SVPD_SMD_Frequency_Analysis = "wB97X-V/def2-SVPD/SMD Frequency Analysis" + wB97X_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_SVPD_SMD_Geometry_Optimization = "wB97X-V/def2-SVPD/SMD Geometry Optimization" + wB97X_V_def2_SVPD_SMD_Single_Point = "wB97X-V/def2-SVPD/SMD Single Point" + wB97X_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/SMD Transition State Geometry Optimization" + wB97X_V_def2_SVPD_SMD_Unknown = "wB97X-V/def2-SVPD/SMD Unknown" + wB97X_V_def2_SVPD_VACUUM_Force = "wB97X-V/def2-SVPD/VACUUM Force" + wB97X_V_def2_SVPD_VACUUM_Frequency_Analysis = "wB97X-V/def2-SVPD/VACUUM Frequency Analysis" + wB97X_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_SVPD_VACUUM_Geometry_Optimization = "wB97X-V/def2-SVPD/VACUUM Geometry Optimization" + wB97X_V_def2_SVPD_VACUUM_Single_Point = "wB97X-V/def2-SVPD/VACUUM Single Point" + wB97X_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_SVPD_VACUUM_Unknown = "wB97X-V/def2-SVPD/VACUUM Unknown" + wB97X_V_def2_TZVPD_PCM_Force = "wB97X-V/def2-TZVPD/PCM Force" + wB97X_V_def2_TZVPD_PCM_Frequency_Analysis = "wB97X-V/def2-TZVPD/PCM Frequency Analysis" + wB97X_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVPD_PCM_Geometry_Optimization = "wB97X-V/def2-TZVPD/PCM Geometry Optimization" + wB97X_V_def2_TZVPD_PCM_Single_Point = "wB97X-V/def2-TZVPD/PCM Single Point" + wB97X_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/PCM Transition State Geometry Optimization" + wB97X_V_def2_TZVPD_PCM_Unknown = "wB97X-V/def2-TZVPD/PCM Unknown" + wB97X_V_def2_TZVPD_SMD_Force = "wB97X-V/def2-TZVPD/SMD Force" + wB97X_V_def2_TZVPD_SMD_Frequency_Analysis = "wB97X-V/def2-TZVPD/SMD Frequency Analysis" + wB97X_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVPD_SMD_Geometry_Optimization = "wB97X-V/def2-TZVPD/SMD Geometry Optimization" + wB97X_V_def2_TZVPD_SMD_Single_Point = "wB97X-V/def2-TZVPD/SMD Single Point" + wB97X_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/SMD Transition State Geometry Optimization" + wB97X_V_def2_TZVPD_SMD_Unknown = "wB97X-V/def2-TZVPD/SMD Unknown" + wB97X_V_def2_TZVPD_VACUUM_Force = "wB97X-V/def2-TZVPD/VACUUM Force" + wB97X_V_def2_TZVPD_VACUUM_Frequency_Analysis = "wB97X-V/def2-TZVPD/VACUUM Frequency Analysis" + wB97X_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVPD_VACUUM_Geometry_Optimization = "wB97X-V/def2-TZVPD/VACUUM Geometry Optimization" + wB97X_V_def2_TZVPD_VACUUM_Single_Point = "wB97X-V/def2-TZVPD/VACUUM Single Point" + wB97X_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_TZVPD_VACUUM_Unknown = "wB97X-V/def2-TZVPD/VACUUM Unknown" + wB97X_V_def2_TZVPPD_PCM_Force = "wB97X-V/def2-TZVPPD/PCM Force" + wB97X_V_def2_TZVPPD_PCM_Frequency_Analysis = "wB97X-V/def2-TZVPPD/PCM Frequency Analysis" + wB97X_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVPPD_PCM_Geometry_Optimization = "wB97X-V/def2-TZVPPD/PCM Geometry Optimization" + wB97X_V_def2_TZVPPD_PCM_Single_Point = "wB97X-V/def2-TZVPPD/PCM Single Point" + wB97X_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/PCM Transition State Geometry Optimization" + wB97X_V_def2_TZVPPD_PCM_Unknown = "wB97X-V/def2-TZVPPD/PCM Unknown" + wB97X_V_def2_TZVPPD_SMD_Force = "wB97X-V/def2-TZVPPD/SMD Force" + wB97X_V_def2_TZVPPD_SMD_Frequency_Analysis = "wB97X-V/def2-TZVPPD/SMD Frequency Analysis" + wB97X_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVPPD_SMD_Geometry_Optimization = "wB97X-V/def2-TZVPPD/SMD Geometry Optimization" + wB97X_V_def2_TZVPPD_SMD_Single_Point = "wB97X-V/def2-TZVPPD/SMD Single Point" + wB97X_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/SMD Transition State Geometry Optimization" + wB97X_V_def2_TZVPPD_SMD_Unknown = "wB97X-V/def2-TZVPPD/SMD Unknown" + wB97X_V_def2_TZVPPD_VACUUM_Force = "wB97X-V/def2-TZVPPD/VACUUM Force" + wB97X_V_def2_TZVPPD_VACUUM_Frequency_Analysis = "wB97X-V/def2-TZVPPD/VACUUM Frequency Analysis" + wB97X_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVPPD_VACUUM_Geometry_Optimization = "wB97X-V/def2-TZVPPD/VACUUM Geometry Optimization" + wB97X_V_def2_TZVPPD_VACUUM_Single_Point = "wB97X-V/def2-TZVPPD/VACUUM Single Point" + wB97X_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_TZVPPD_VACUUM_Unknown = "wB97X-V/def2-TZVPPD/VACUUM Unknown" + wB97X_V_def2_TZVPP_PCM_Force = "wB97X-V/def2-TZVPP/PCM Force" + wB97X_V_def2_TZVPP_PCM_Frequency_Analysis = "wB97X-V/def2-TZVPP/PCM Frequency Analysis" + wB97X_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVPP_PCM_Geometry_Optimization = "wB97X-V/def2-TZVPP/PCM Geometry Optimization" + wB97X_V_def2_TZVPP_PCM_Single_Point = "wB97X-V/def2-TZVPP/PCM Single Point" + wB97X_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/PCM Transition State Geometry Optimization" + wB97X_V_def2_TZVPP_PCM_Unknown = "wB97X-V/def2-TZVPP/PCM Unknown" + wB97X_V_def2_TZVPP_SMD_Force = "wB97X-V/def2-TZVPP/SMD Force" + wB97X_V_def2_TZVPP_SMD_Frequency_Analysis = "wB97X-V/def2-TZVPP/SMD Frequency Analysis" + wB97X_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVPP_SMD_Geometry_Optimization = "wB97X-V/def2-TZVPP/SMD Geometry Optimization" + wB97X_V_def2_TZVPP_SMD_Single_Point = "wB97X-V/def2-TZVPP/SMD Single Point" + wB97X_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/SMD Transition State Geometry Optimization" + wB97X_V_def2_TZVPP_SMD_Unknown = "wB97X-V/def2-TZVPP/SMD Unknown" + wB97X_V_def2_TZVPP_VACUUM_Force = "wB97X-V/def2-TZVPP/VACUUM Force" + wB97X_V_def2_TZVPP_VACUUM_Frequency_Analysis = "wB97X-V/def2-TZVPP/VACUUM Frequency Analysis" + wB97X_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVPP_VACUUM_Geometry_Optimization = "wB97X-V/def2-TZVPP/VACUUM Geometry Optimization" + wB97X_V_def2_TZVPP_VACUUM_Single_Point = "wB97X-V/def2-TZVPP/VACUUM Single Point" + wB97X_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_TZVPP_VACUUM_Unknown = "wB97X-V/def2-TZVPP/VACUUM Unknown" + wB97X_V_def2_TZVP_PCM_Force = "wB97X-V/def2-TZVP/PCM Force" + wB97X_V_def2_TZVP_PCM_Frequency_Analysis = "wB97X-V/def2-TZVP/PCM Frequency Analysis" + wB97X_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVP_PCM_Geometry_Optimization = "wB97X-V/def2-TZVP/PCM Geometry Optimization" + wB97X_V_def2_TZVP_PCM_Single_Point = "wB97X-V/def2-TZVP/PCM Single Point" + wB97X_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/PCM Transition State Geometry Optimization" + wB97X_V_def2_TZVP_PCM_Unknown = "wB97X-V/def2-TZVP/PCM Unknown" + wB97X_V_def2_TZVP_SMD_Force = "wB97X-V/def2-TZVP/SMD Force" + wB97X_V_def2_TZVP_SMD_Frequency_Analysis = "wB97X-V/def2-TZVP/SMD Frequency Analysis" + wB97X_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVP_SMD_Geometry_Optimization = "wB97X-V/def2-TZVP/SMD Geometry Optimization" + wB97X_V_def2_TZVP_SMD_Single_Point = "wB97X-V/def2-TZVP/SMD Single Point" + wB97X_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/SMD Transition State Geometry Optimization" + wB97X_V_def2_TZVP_SMD_Unknown = "wB97X-V/def2-TZVP/SMD Unknown" + wB97X_V_def2_TZVP_VACUUM_Force = "wB97X-V/def2-TZVP/VACUUM Force" + wB97X_V_def2_TZVP_VACUUM_Frequency_Analysis = "wB97X-V/def2-TZVP/VACUUM Frequency Analysis" + wB97X_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" + wB97X_V_def2_TZVP_VACUUM_Geometry_Optimization = "wB97X-V/def2-TZVP/VACUUM Geometry Optimization" + wB97X_V_def2_TZVP_VACUUM_Single_Point = "wB97X-V/def2-TZVP/VACUUM Single Point" + wB97X_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_TZVP_VACUUM_Unknown = "wB97X-V/def2-TZVP/VACUUM Unknown" diff --git a/emmet-core/emmet/core/vasp/calc_types/enums.py b/emmet-core/emmet/core/vasp/calc_types/enums.py index 1f2ec69941..2c9a0be63d 100644 --- a/emmet-core/emmet/core/vasp/calc_types/enums.py +++ b/emmet-core/emmet/core/vasp/calc_types/enums.py @@ -7,12 +7,10 @@ and/or emmet/core/vasp/calc_types/calc_types.yaml """ - from emmet.core.utils import ValueEnum, IgnoreCaseEnum - class RunType(IgnoreCaseEnum): - """VASP calculation run types.""" + """ VASP calculation run types. """ AM05 = "AM05" AM05_U = "AM05+U" @@ -81,9 +79,8 @@ class RunType(IgnoreCaseEnum): vdW_DF2 = "vdW-DF2" vdW_DF2_U = "vdW-DF2+U" - class TaskType(ValueEnum): - """VASP calculation task types.""" + """ VASP calculation task types. """ DFPT = "DFPT" DFPT_Dielectric = "DFPT Dielectric" @@ -99,9 +96,8 @@ class TaskType(ValueEnum): Structure_Optimization = "Structure Optimization" Unrecognized = "Unrecognized" - class CalcType(ValueEnum): - """VASP calculation types.""" + """ VASP calculation types. """ AM05_DFPT = "AM05 DFPT" AM05_DFPT_Dielectric = "AM05 DFPT Dielectric" @@ -588,9 +584,7 @@ class CalcType(ValueEnum): SCAN_rVV10_U_Deformation = "SCAN-rVV10+U Deformation" SCAN_rVV10_U_Dielectric = "SCAN-rVV10+U Dielectric" SCAN_rVV10_U_Molecular_Dynamics = "SCAN-rVV10+U Molecular Dynamics" - SCAN_rVV10_U_NMR_Electric_Field_Gradient = ( - "SCAN-rVV10+U NMR Electric Field Gradient" - ) + SCAN_rVV10_U_NMR_Electric_Field_Gradient = "SCAN-rVV10+U NMR Electric Field Gradient" SCAN_rVV10_U_NMR_Nuclear_Shielding = "SCAN-rVV10+U NMR Nuclear Shielding" SCAN_rVV10_U_NSCF_Line = "SCAN-rVV10+U NSCF Line" SCAN_rVV10_U_NSCF_Uniform = "SCAN-rVV10+U NSCF Uniform" @@ -668,9 +662,7 @@ class CalcType(ValueEnum): optB86b_vdW_U_Deformation = "optB86b-vdW+U Deformation" optB86b_vdW_U_Dielectric = "optB86b-vdW+U Dielectric" optB86b_vdW_U_Molecular_Dynamics = "optB86b-vdW+U Molecular Dynamics" - optB86b_vdW_U_NMR_Electric_Field_Gradient = ( - "optB86b-vdW+U NMR Electric Field Gradient" - ) + optB86b_vdW_U_NMR_Electric_Field_Gradient = "optB86b-vdW+U NMR Electric Field Gradient" optB86b_vdW_U_NMR_Nuclear_Shielding = "optB86b-vdW+U NMR Nuclear Shielding" optB86b_vdW_U_NSCF_Line = "optB86b-vdW+U NSCF Line" optB86b_vdW_U_NSCF_Uniform = "optB86b-vdW+U NSCF Uniform" @@ -722,9 +714,7 @@ class CalcType(ValueEnum): optB88_vdW_U_Deformation = "optB88-vdW+U Deformation" optB88_vdW_U_Dielectric = "optB88-vdW+U Dielectric" optB88_vdW_U_Molecular_Dynamics = "optB88-vdW+U Molecular Dynamics" - optB88_vdW_U_NMR_Electric_Field_Gradient = ( - "optB88-vdW+U NMR Electric Field Gradient" - ) + optB88_vdW_U_NMR_Electric_Field_Gradient = "optB88-vdW+U NMR Electric Field Gradient" optB88_vdW_U_NMR_Nuclear_Shielding = "optB88-vdW+U NMR Nuclear Shielding" optB88_vdW_U_NSCF_Line = "optB88-vdW+U NSCF Line" optB88_vdW_U_NSCF_Uniform = "optB88-vdW+U NSCF Uniform" @@ -776,9 +766,7 @@ class CalcType(ValueEnum): optPBE_vdW_U_Deformation = "optPBE-vdW+U Deformation" optPBE_vdW_U_Dielectric = "optPBE-vdW+U Dielectric" optPBE_vdW_U_Molecular_Dynamics = "optPBE-vdW+U Molecular Dynamics" - optPBE_vdW_U_NMR_Electric_Field_Gradient = ( - "optPBE-vdW+U NMR Electric Field Gradient" - ) + optPBE_vdW_U_NMR_Electric_Field_Gradient = "optPBE-vdW+U NMR Electric Field Gradient" optPBE_vdW_U_NMR_Nuclear_Shielding = "optPBE-vdW+U NMR Nuclear Shielding" optPBE_vdW_U_NSCF_Line = "optPBE-vdW+U NSCF Line" optPBE_vdW_U_NSCF_Uniform = "optPBE-vdW+U NSCF Uniform" @@ -818,9 +806,7 @@ class CalcType(ValueEnum): r2SCAN_rVV10_Deformation = "r2SCAN-rVV10 Deformation" r2SCAN_rVV10_Dielectric = "r2SCAN-rVV10 Dielectric" r2SCAN_rVV10_Molecular_Dynamics = "r2SCAN-rVV10 Molecular Dynamics" - r2SCAN_rVV10_NMR_Electric_Field_Gradient = ( - "r2SCAN-rVV10 NMR Electric Field Gradient" - ) + r2SCAN_rVV10_NMR_Electric_Field_Gradient = "r2SCAN-rVV10 NMR Electric Field Gradient" r2SCAN_rVV10_NMR_Nuclear_Shielding = "r2SCAN-rVV10 NMR Nuclear Shielding" r2SCAN_rVV10_NSCF_Line = "r2SCAN-rVV10 NSCF Line" r2SCAN_rVV10_NSCF_Uniform = "r2SCAN-rVV10 NSCF Uniform" @@ -832,9 +818,7 @@ class CalcType(ValueEnum): r2SCAN_rVV10_U_Deformation = "r2SCAN-rVV10+U Deformation" r2SCAN_rVV10_U_Dielectric = "r2SCAN-rVV10+U Dielectric" r2SCAN_rVV10_U_Molecular_Dynamics = "r2SCAN-rVV10+U Molecular Dynamics" - r2SCAN_rVV10_U_NMR_Electric_Field_Gradient = ( - "r2SCAN-rVV10+U NMR Electric Field Gradient" - ) + r2SCAN_rVV10_U_NMR_Electric_Field_Gradient = "r2SCAN-rVV10+U NMR Electric Field Gradient" r2SCAN_rVV10_U_NMR_Nuclear_Shielding = "r2SCAN-rVV10+U NMR Nuclear Shielding" r2SCAN_rVV10_U_NSCF_Line = "r2SCAN-rVV10+U NSCF Line" r2SCAN_rVV10_U_NSCF_Uniform = "r2SCAN-rVV10+U NSCF Uniform" @@ -870,9 +854,7 @@ class CalcType(ValueEnum): revPBE_PADE_U_Deformation = "revPBE+PADE+U Deformation" revPBE_PADE_U_Dielectric = "revPBE+PADE+U Dielectric" revPBE_PADE_U_Molecular_Dynamics = "revPBE+PADE+U Molecular Dynamics" - revPBE_PADE_U_NMR_Electric_Field_Gradient = ( - "revPBE+PADE+U NMR Electric Field Gradient" - ) + revPBE_PADE_U_NMR_Electric_Field_Gradient = "revPBE+PADE+U NMR Electric Field Gradient" revPBE_PADE_U_NMR_Nuclear_Shielding = "revPBE+PADE+U NMR Nuclear Shielding" revPBE_PADE_U_NSCF_Line = "revPBE+PADE+U NSCF Line" revPBE_PADE_U_NSCF_Uniform = "revPBE+PADE+U NSCF Uniform" @@ -914,9 +896,7 @@ class CalcType(ValueEnum): revPBE_vdW_U_Deformation = "revPBE-vdW+U Deformation" revPBE_vdW_U_Dielectric = "revPBE-vdW+U Dielectric" revPBE_vdW_U_Molecular_Dynamics = "revPBE-vdW+U Molecular Dynamics" - revPBE_vdW_U_NMR_Electric_Field_Gradient = ( - "revPBE-vdW+U NMR Electric Field Gradient" - ) + revPBE_vdW_U_NMR_Electric_Field_Gradient = "revPBE-vdW+U NMR Electric Field Gradient" revPBE_vdW_U_NMR_Nuclear_Shielding = "revPBE-vdW+U NMR Nuclear Shielding" revPBE_vdW_U_NSCF_Line = "revPBE-vdW+U NSCF Line" revPBE_vdW_U_NSCF_Uniform = "revPBE-vdW+U NSCF Uniform" @@ -942,9 +922,7 @@ class CalcType(ValueEnum): rev_vdW_DF2_U_Deformation = "rev-vdW-DF2+U Deformation" rev_vdW_DF2_U_Dielectric = "rev-vdW-DF2+U Dielectric" rev_vdW_DF2_U_Molecular_Dynamics = "rev-vdW-DF2+U Molecular Dynamics" - rev_vdW_DF2_U_NMR_Electric_Field_Gradient = ( - "rev-vdW-DF2+U NMR Electric Field Gradient" - ) + rev_vdW_DF2_U_NMR_Electric_Field_Gradient = "rev-vdW-DF2+U NMR Electric Field Gradient" rev_vdW_DF2_U_NMR_Nuclear_Shielding = "rev-vdW-DF2+U NMR Nuclear Shielding" rev_vdW_DF2_U_NSCF_Line = "rev-vdW-DF2+U NSCF Line" rev_vdW_DF2_U_NSCF_Uniform = "rev-vdW-DF2+U NSCF Uniform" From 46cb6ceb63f5ab7f9d7581142a42d4ebdfdb017a Mon Sep 17 00:00:00 2001 From: github-actions Date: Thu, 19 Sep 2024 18:15:34 +0000 Subject: [PATCH 3/4] [automated commit] update calc type enums --- .../emmet/core/qchem/calc_types/enums.py | 4002 ++++++++++++----- .../emmet/core/vasp/calc_types/enums.py | 46 +- 2 files changed, 3035 insertions(+), 1013 deletions(-) diff --git a/emmet-core/emmet/core/qchem/calc_types/enums.py b/emmet-core/emmet/core/qchem/calc_types/enums.py index 9b38659e60..a954c82593 100644 --- a/emmet-core/emmet/core/qchem/calc_types/enums.py +++ b/emmet-core/emmet/core/qchem/calc_types/enums.py @@ -7,10 +7,12 @@ and/or emmet/core/qchem/calc_types/calc_types.yaml """ + from emmet.core.utils import ValueEnum + class LevelOfTheory(ValueEnum): - """ Levels of theory for calculations in Q-Chem. """ + """Levels of theory for calculations in Q-Chem.""" B3LYP_6_31g_d_PCM = "B3LYP/6-31g*/PCM" B3LYP_6_31g_d_SMD = "B3LYP/6-31g*/SMD" @@ -277,2130 +279,4128 @@ class LevelOfTheory(ValueEnum): wB97X_V_def2_TZVP_SMD = "wB97X-V/def2-TZVP/SMD" wB97X_V_def2_TZVP_VACUUM = "wB97X-V/def2-TZVP/VACUUM" + class TaskType(ValueEnum): - """ Calculation task types for Q-Chem. """ + """Calculation task types for Q-Chem.""" Force = "Force" Frequency_Analysis = "Frequency Analysis" - Frequency_Flattening_Geometry_Optimization = "Frequency Flattening Geometry Optimization" - Frequency_Flattening_Transition_State_Geometry_Optimization = "Frequency Flattening Transition State Geometry Optimization" + Frequency_Flattening_Geometry_Optimization = ( + "Frequency Flattening Geometry Optimization" + ) + Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "Frequency Flattening Transition State Geometry Optimization" + ) Geometry_Optimization = "Geometry Optimization" Single_Point = "Single Point" Transition_State_Geometry_Optimization = "Transition State Geometry Optimization" Unknown = "Unknown" + class CalcType(ValueEnum): - """ Calculation types (LOT + task type) for Q-Chem. """ + """Calculation types (LOT + task type) for Q-Chem.""" B3LYP_6_31g_d_PCM_Force = "B3LYP/6-31g*/PCM Force" B3LYP_6_31g_d_PCM_Frequency_Analysis = "B3LYP/6-31g*/PCM Frequency Analysis" - B3LYP_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/6-31g*/PCM Frequency Flattening Geometry Optimization" - B3LYP_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + B3LYP_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) + B3LYP_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "B3LYP/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + ) B3LYP_6_31g_d_PCM_Geometry_Optimization = "B3LYP/6-31g*/PCM Geometry Optimization" B3LYP_6_31g_d_PCM_Single_Point = "B3LYP/6-31g*/PCM Single Point" - B3LYP_6_31g_d_PCM_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/PCM Transition State Geometry Optimization" + B3LYP_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "B3LYP/6-31g*/PCM Transition State Geometry Optimization" + ) B3LYP_6_31g_d_PCM_Unknown = "B3LYP/6-31g*/PCM Unknown" B3LYP_6_31g_d_SMD_Force = "B3LYP/6-31g*/SMD Force" B3LYP_6_31g_d_SMD_Frequency_Analysis = "B3LYP/6-31g*/SMD Frequency Analysis" - B3LYP_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/6-31g*/SMD Frequency Flattening Geometry Optimization" - B3LYP_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + B3LYP_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) + B3LYP_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "B3LYP/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + ) B3LYP_6_31g_d_SMD_Geometry_Optimization = "B3LYP/6-31g*/SMD Geometry Optimization" B3LYP_6_31g_d_SMD_Single_Point = "B3LYP/6-31g*/SMD Single Point" - B3LYP_6_31g_d_SMD_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/SMD Transition State Geometry Optimization" + B3LYP_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "B3LYP/6-31g*/SMD Transition State Geometry Optimization" + ) B3LYP_6_31g_d_SMD_Unknown = "B3LYP/6-31g*/SMD Unknown" B3LYP_6_31g_d_VACUUM_Force = "B3LYP/6-31g*/VACUUM Force" B3LYP_6_31g_d_VACUUM_Frequency_Analysis = "B3LYP/6-31g*/VACUUM Frequency Analysis" - B3LYP_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) B3LYP_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_6_31g_d_VACUUM_Geometry_Optimization = "B3LYP/6-31g*/VACUUM Geometry Optimization" + B3LYP_6_31g_d_VACUUM_Geometry_Optimization = ( + "B3LYP/6-31g*/VACUUM Geometry Optimization" + ) B3LYP_6_31g_d_VACUUM_Single_Point = "B3LYP/6-31g*/VACUUM Single Point" - B3LYP_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/6-31g*/VACUUM Transition State Geometry Optimization" + B3LYP_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "B3LYP/6-31g*/VACUUM Transition State Geometry Optimization" + ) B3LYP_6_31g_d_VACUUM_Unknown = "B3LYP/6-31g*/VACUUM Unknown" B3LYP_def2_QZVPD_PCM_Force = "B3LYP/def2-QZVPD/PCM Force" B3LYP_def2_QZVPD_PCM_Frequency_Analysis = "B3LYP/def2-QZVPD/PCM Frequency Analysis" - B3LYP_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPD_PCM_Geometry_Optimization = "B3LYP/def2-QZVPD/PCM Geometry Optimization" + B3LYP_def2_QZVPD_PCM_Geometry_Optimization = ( + "B3LYP/def2-QZVPD/PCM Geometry Optimization" + ) B3LYP_def2_QZVPD_PCM_Single_Point = "B3LYP/def2-QZVPD/PCM Single Point" - B3LYP_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/PCM Transition State Geometry Optimization" + B3LYP_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-QZVPD/PCM Transition State Geometry Optimization" + ) B3LYP_def2_QZVPD_PCM_Unknown = "B3LYP/def2-QZVPD/PCM Unknown" B3LYP_def2_QZVPD_SMD_Force = "B3LYP/def2-QZVPD/SMD Force" B3LYP_def2_QZVPD_SMD_Frequency_Analysis = "B3LYP/def2-QZVPD/SMD Frequency Analysis" - B3LYP_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) B3LYP_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPD_SMD_Geometry_Optimization = "B3LYP/def2-QZVPD/SMD Geometry Optimization" + B3LYP_def2_QZVPD_SMD_Geometry_Optimization = ( + "B3LYP/def2-QZVPD/SMD Geometry Optimization" + ) B3LYP_def2_QZVPD_SMD_Single_Point = "B3LYP/def2-QZVPD/SMD Single Point" - B3LYP_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/SMD Transition State Geometry Optimization" + B3LYP_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-QZVPD/SMD Transition State Geometry Optimization" + ) B3LYP_def2_QZVPD_SMD_Unknown = "B3LYP/def2-QZVPD/SMD Unknown" B3LYP_def2_QZVPD_VACUUM_Force = "B3LYP/def2-QZVPD/VACUUM Force" - B3LYP_def2_QZVPD_VACUUM_Frequency_Analysis = "B3LYP/def2-QZVPD/VACUUM Frequency Analysis" - B3LYP_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "B3LYP/def2-QZVPD/VACUUM Frequency Analysis" + ) + B3LYP_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPD_VACUUM_Geometry_Optimization = "B3LYP/def2-QZVPD/VACUUM Geometry Optimization" + B3LYP_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "B3LYP/def2-QZVPD/VACUUM Geometry Optimization" + ) B3LYP_def2_QZVPD_VACUUM_Single_Point = "B3LYP/def2-QZVPD/VACUUM Single Point" - B3LYP_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPD/VACUUM Transition State Geometry Optimization" + B3LYP_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) B3LYP_def2_QZVPD_VACUUM_Unknown = "B3LYP/def2-QZVPD/VACUUM Unknown" B3LYP_def2_QZVPPD_PCM_Force = "B3LYP/def2-QZVPPD/PCM Force" - B3LYP_def2_QZVPPD_PCM_Frequency_Analysis = "B3LYP/def2-QZVPPD/PCM Frequency Analysis" - B3LYP_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPPD_PCM_Frequency_Analysis = ( + "B3LYP/def2-QZVPPD/PCM Frequency Analysis" + ) + B3LYP_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPPD_PCM_Geometry_Optimization = "B3LYP/def2-QZVPPD/PCM Geometry Optimization" + B3LYP_def2_QZVPPD_PCM_Geometry_Optimization = ( + "B3LYP/def2-QZVPPD/PCM Geometry Optimization" + ) B3LYP_def2_QZVPPD_PCM_Single_Point = "B3LYP/def2-QZVPPD/PCM Single Point" - B3LYP_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/PCM Transition State Geometry Optimization" + B3LYP_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) B3LYP_def2_QZVPPD_PCM_Unknown = "B3LYP/def2-QZVPPD/PCM Unknown" B3LYP_def2_QZVPPD_SMD_Force = "B3LYP/def2-QZVPPD/SMD Force" - B3LYP_def2_QZVPPD_SMD_Frequency_Analysis = "B3LYP/def2-QZVPPD/SMD Frequency Analysis" - B3LYP_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPPD_SMD_Frequency_Analysis = ( + "B3LYP/def2-QZVPPD/SMD Frequency Analysis" + ) + B3LYP_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) B3LYP_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPPD_SMD_Geometry_Optimization = "B3LYP/def2-QZVPPD/SMD Geometry Optimization" + B3LYP_def2_QZVPPD_SMD_Geometry_Optimization = ( + "B3LYP/def2-QZVPPD/SMD Geometry Optimization" + ) B3LYP_def2_QZVPPD_SMD_Single_Point = "B3LYP/def2-QZVPPD/SMD Single Point" - B3LYP_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/SMD Transition State Geometry Optimization" + B3LYP_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) B3LYP_def2_QZVPPD_SMD_Unknown = "B3LYP/def2-QZVPPD/SMD Unknown" B3LYP_def2_QZVPPD_VACUUM_Force = "B3LYP/def2-QZVPPD/VACUUM Force" - B3LYP_def2_QZVPPD_VACUUM_Frequency_Analysis = "B3LYP/def2-QZVPPD/VACUUM Frequency Analysis" - B3LYP_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "B3LYP/def2-QZVPPD/VACUUM Frequency Analysis" + ) + B3LYP_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_QZVPPD_VACUUM_Geometry_Optimization = "B3LYP/def2-QZVPPD/VACUUM Geometry Optimization" + B3LYP_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "B3LYP/def2-QZVPPD/VACUUM Geometry Optimization" + ) B3LYP_def2_QZVPPD_VACUUM_Single_Point = "B3LYP/def2-QZVPPD/VACUUM Single Point" - B3LYP_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + B3LYP_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) B3LYP_def2_QZVPPD_VACUUM_Unknown = "B3LYP/def2-QZVPPD/VACUUM Unknown" B3LYP_def2_SVPD_PCM_Force = "B3LYP/def2-SVPD/PCM Force" B3LYP_def2_SVPD_PCM_Frequency_Analysis = "B3LYP/def2-SVPD/PCM Frequency Analysis" - B3LYP_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_SVPD_PCM_Geometry_Optimization = "B3LYP/def2-SVPD/PCM Geometry Optimization" + B3LYP_def2_SVPD_PCM_Geometry_Optimization = ( + "B3LYP/def2-SVPD/PCM Geometry Optimization" + ) B3LYP_def2_SVPD_PCM_Single_Point = "B3LYP/def2-SVPD/PCM Single Point" - B3LYP_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/PCM Transition State Geometry Optimization" + B3LYP_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-SVPD/PCM Transition State Geometry Optimization" + ) B3LYP_def2_SVPD_PCM_Unknown = "B3LYP/def2-SVPD/PCM Unknown" B3LYP_def2_SVPD_SMD_Force = "B3LYP/def2-SVPD/SMD Force" B3LYP_def2_SVPD_SMD_Frequency_Analysis = "B3LYP/def2-SVPD/SMD Frequency Analysis" - B3LYP_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) B3LYP_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_SVPD_SMD_Geometry_Optimization = "B3LYP/def2-SVPD/SMD Geometry Optimization" + B3LYP_def2_SVPD_SMD_Geometry_Optimization = ( + "B3LYP/def2-SVPD/SMD Geometry Optimization" + ) B3LYP_def2_SVPD_SMD_Single_Point = "B3LYP/def2-SVPD/SMD Single Point" - B3LYP_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/SMD Transition State Geometry Optimization" + B3LYP_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-SVPD/SMD Transition State Geometry Optimization" + ) B3LYP_def2_SVPD_SMD_Unknown = "B3LYP/def2-SVPD/SMD Unknown" B3LYP_def2_SVPD_VACUUM_Force = "B3LYP/def2-SVPD/VACUUM Force" - B3LYP_def2_SVPD_VACUUM_Frequency_Analysis = "B3LYP/def2-SVPD/VACUUM Frequency Analysis" - B3LYP_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_SVPD_VACUUM_Frequency_Analysis = ( + "B3LYP/def2-SVPD/VACUUM Frequency Analysis" + ) + B3LYP_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_SVPD_VACUUM_Geometry_Optimization = "B3LYP/def2-SVPD/VACUUM Geometry Optimization" + B3LYP_def2_SVPD_VACUUM_Geometry_Optimization = ( + "B3LYP/def2-SVPD/VACUUM Geometry Optimization" + ) B3LYP_def2_SVPD_VACUUM_Single_Point = "B3LYP/def2-SVPD/VACUUM Single Point" - B3LYP_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-SVPD/VACUUM Transition State Geometry Optimization" + B3LYP_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) B3LYP_def2_SVPD_VACUUM_Unknown = "B3LYP/def2-SVPD/VACUUM Unknown" B3LYP_def2_TZVPD_PCM_Force = "B3LYP/def2-TZVPD/PCM Force" B3LYP_def2_TZVPD_PCM_Frequency_Analysis = "B3LYP/def2-TZVPD/PCM Frequency Analysis" - B3LYP_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPD_PCM_Geometry_Optimization = "B3LYP/def2-TZVPD/PCM Geometry Optimization" + B3LYP_def2_TZVPD_PCM_Geometry_Optimization = ( + "B3LYP/def2-TZVPD/PCM Geometry Optimization" + ) B3LYP_def2_TZVPD_PCM_Single_Point = "B3LYP/def2-TZVPD/PCM Single Point" - B3LYP_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/PCM Transition State Geometry Optimization" + B3LYP_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVPD/PCM Transition State Geometry Optimization" + ) B3LYP_def2_TZVPD_PCM_Unknown = "B3LYP/def2-TZVPD/PCM Unknown" B3LYP_def2_TZVPD_SMD_Force = "B3LYP/def2-TZVPD/SMD Force" B3LYP_def2_TZVPD_SMD_Frequency_Analysis = "B3LYP/def2-TZVPD/SMD Frequency Analysis" - B3LYP_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPD_SMD_Geometry_Optimization = "B3LYP/def2-TZVPD/SMD Geometry Optimization" + B3LYP_def2_TZVPD_SMD_Geometry_Optimization = ( + "B3LYP/def2-TZVPD/SMD Geometry Optimization" + ) B3LYP_def2_TZVPD_SMD_Single_Point = "B3LYP/def2-TZVPD/SMD Single Point" - B3LYP_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/SMD Transition State Geometry Optimization" + B3LYP_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVPD/SMD Transition State Geometry Optimization" + ) B3LYP_def2_TZVPD_SMD_Unknown = "B3LYP/def2-TZVPD/SMD Unknown" B3LYP_def2_TZVPD_VACUUM_Force = "B3LYP/def2-TZVPD/VACUUM Force" - B3LYP_def2_TZVPD_VACUUM_Frequency_Analysis = "B3LYP/def2-TZVPD/VACUUM Frequency Analysis" - B3LYP_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "B3LYP/def2-TZVPD/VACUUM Frequency Analysis" + ) + B3LYP_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPD_VACUUM_Geometry_Optimization = "B3LYP/def2-TZVPD/VACUUM Geometry Optimization" + B3LYP_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "B3LYP/def2-TZVPD/VACUUM Geometry Optimization" + ) B3LYP_def2_TZVPD_VACUUM_Single_Point = "B3LYP/def2-TZVPD/VACUUM Single Point" - B3LYP_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPD/VACUUM Transition State Geometry Optimization" + B3LYP_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) B3LYP_def2_TZVPD_VACUUM_Unknown = "B3LYP/def2-TZVPD/VACUUM Unknown" B3LYP_def2_TZVPPD_PCM_Force = "B3LYP/def2-TZVPPD/PCM Force" - B3LYP_def2_TZVPPD_PCM_Frequency_Analysis = "B3LYP/def2-TZVPPD/PCM Frequency Analysis" - B3LYP_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPPD_PCM_Frequency_Analysis = ( + "B3LYP/def2-TZVPPD/PCM Frequency Analysis" + ) + B3LYP_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPPD_PCM_Geometry_Optimization = "B3LYP/def2-TZVPPD/PCM Geometry Optimization" + B3LYP_def2_TZVPPD_PCM_Geometry_Optimization = ( + "B3LYP/def2-TZVPPD/PCM Geometry Optimization" + ) B3LYP_def2_TZVPPD_PCM_Single_Point = "B3LYP/def2-TZVPPD/PCM Single Point" - B3LYP_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/PCM Transition State Geometry Optimization" + B3LYP_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) B3LYP_def2_TZVPPD_PCM_Unknown = "B3LYP/def2-TZVPPD/PCM Unknown" B3LYP_def2_TZVPPD_SMD_Force = "B3LYP/def2-TZVPPD/SMD Force" - B3LYP_def2_TZVPPD_SMD_Frequency_Analysis = "B3LYP/def2-TZVPPD/SMD Frequency Analysis" - B3LYP_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPPD_SMD_Frequency_Analysis = ( + "B3LYP/def2-TZVPPD/SMD Frequency Analysis" + ) + B3LYP_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPPD_SMD_Geometry_Optimization = "B3LYP/def2-TZVPPD/SMD Geometry Optimization" + B3LYP_def2_TZVPPD_SMD_Geometry_Optimization = ( + "B3LYP/def2-TZVPPD/SMD Geometry Optimization" + ) B3LYP_def2_TZVPPD_SMD_Single_Point = "B3LYP/def2-TZVPPD/SMD Single Point" - B3LYP_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/SMD Transition State Geometry Optimization" + B3LYP_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) B3LYP_def2_TZVPPD_SMD_Unknown = "B3LYP/def2-TZVPPD/SMD Unknown" B3LYP_def2_TZVPPD_VACUUM_Force = "B3LYP/def2-TZVPPD/VACUUM Force" - B3LYP_def2_TZVPPD_VACUUM_Frequency_Analysis = "B3LYP/def2-TZVPPD/VACUUM Frequency Analysis" - B3LYP_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "B3LYP/def2-TZVPPD/VACUUM Frequency Analysis" + ) + B3LYP_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPPD_VACUUM_Geometry_Optimization = "B3LYP/def2-TZVPPD/VACUUM Geometry Optimization" + B3LYP_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "B3LYP/def2-TZVPPD/VACUUM Geometry Optimization" + ) B3LYP_def2_TZVPPD_VACUUM_Single_Point = "B3LYP/def2-TZVPPD/VACUUM Single Point" - B3LYP_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + B3LYP_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) B3LYP_def2_TZVPPD_VACUUM_Unknown = "B3LYP/def2-TZVPPD/VACUUM Unknown" B3LYP_def2_TZVPP_PCM_Force = "B3LYP/def2-TZVPP/PCM Force" B3LYP_def2_TZVPP_PCM_Frequency_Analysis = "B3LYP/def2-TZVPP/PCM Frequency Analysis" - B3LYP_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPP_PCM_Geometry_Optimization = "B3LYP/def2-TZVPP/PCM Geometry Optimization" + B3LYP_def2_TZVPP_PCM_Geometry_Optimization = ( + "B3LYP/def2-TZVPP/PCM Geometry Optimization" + ) B3LYP_def2_TZVPP_PCM_Single_Point = "B3LYP/def2-TZVPP/PCM Single Point" - B3LYP_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/PCM Transition State Geometry Optimization" + B3LYP_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVPP/PCM Transition State Geometry Optimization" + ) B3LYP_def2_TZVPP_PCM_Unknown = "B3LYP/def2-TZVPP/PCM Unknown" B3LYP_def2_TZVPP_SMD_Force = "B3LYP/def2-TZVPP/SMD Force" B3LYP_def2_TZVPP_SMD_Frequency_Analysis = "B3LYP/def2-TZVPP/SMD Frequency Analysis" - B3LYP_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPP_SMD_Geometry_Optimization = "B3LYP/def2-TZVPP/SMD Geometry Optimization" + B3LYP_def2_TZVPP_SMD_Geometry_Optimization = ( + "B3LYP/def2-TZVPP/SMD Geometry Optimization" + ) B3LYP_def2_TZVPP_SMD_Single_Point = "B3LYP/def2-TZVPP/SMD Single Point" - B3LYP_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/SMD Transition State Geometry Optimization" + B3LYP_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVPP/SMD Transition State Geometry Optimization" + ) B3LYP_def2_TZVPP_SMD_Unknown = "B3LYP/def2-TZVPP/SMD Unknown" B3LYP_def2_TZVPP_VACUUM_Force = "B3LYP/def2-TZVPP/VACUUM Force" - B3LYP_def2_TZVPP_VACUUM_Frequency_Analysis = "B3LYP/def2-TZVPP/VACUUM Frequency Analysis" - B3LYP_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "B3LYP/def2-TZVPP/VACUUM Frequency Analysis" + ) + B3LYP_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVPP_VACUUM_Geometry_Optimization = "B3LYP/def2-TZVPP/VACUUM Geometry Optimization" + B3LYP_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "B3LYP/def2-TZVPP/VACUUM Geometry Optimization" + ) B3LYP_def2_TZVPP_VACUUM_Single_Point = "B3LYP/def2-TZVPP/VACUUM Single Point" - B3LYP_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVPP/VACUUM Transition State Geometry Optimization" + B3LYP_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) B3LYP_def2_TZVPP_VACUUM_Unknown = "B3LYP/def2-TZVPP/VACUUM Unknown" B3LYP_def2_TZVP_PCM_Force = "B3LYP/def2-TZVP/PCM Force" B3LYP_def2_TZVP_PCM_Frequency_Analysis = "B3LYP/def2-TZVP/PCM Frequency Analysis" - B3LYP_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVP_PCM_Geometry_Optimization = "B3LYP/def2-TZVP/PCM Geometry Optimization" + B3LYP_def2_TZVP_PCM_Geometry_Optimization = ( + "B3LYP/def2-TZVP/PCM Geometry Optimization" + ) B3LYP_def2_TZVP_PCM_Single_Point = "B3LYP/def2-TZVP/PCM Single Point" - B3LYP_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/PCM Transition State Geometry Optimization" + B3LYP_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVP/PCM Transition State Geometry Optimization" + ) B3LYP_def2_TZVP_PCM_Unknown = "B3LYP/def2-TZVP/PCM Unknown" B3LYP_def2_TZVP_SMD_Force = "B3LYP/def2-TZVP/SMD Force" B3LYP_def2_TZVP_SMD_Frequency_Analysis = "B3LYP/def2-TZVP/SMD Frequency Analysis" - B3LYP_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVP_SMD_Geometry_Optimization = "B3LYP/def2-TZVP/SMD Geometry Optimization" + B3LYP_def2_TZVP_SMD_Geometry_Optimization = ( + "B3LYP/def2-TZVP/SMD Geometry Optimization" + ) B3LYP_def2_TZVP_SMD_Single_Point = "B3LYP/def2-TZVP/SMD Single Point" - B3LYP_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/SMD Transition State Geometry Optimization" + B3LYP_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVP/SMD Transition State Geometry Optimization" + ) B3LYP_def2_TZVP_SMD_Unknown = "B3LYP/def2-TZVP/SMD Unknown" B3LYP_def2_TZVP_VACUUM_Force = "B3LYP/def2-TZVP/VACUUM Force" - B3LYP_def2_TZVP_VACUUM_Frequency_Analysis = "B3LYP/def2-TZVP/VACUUM Frequency Analysis" - B3LYP_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B3LYP/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + B3LYP_def2_TZVP_VACUUM_Frequency_Analysis = ( + "B3LYP/def2-TZVP/VACUUM Frequency Analysis" + ) + B3LYP_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B3LYP/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) B3LYP_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B3LYP_def2_TZVP_VACUUM_Geometry_Optimization = "B3LYP/def2-TZVP/VACUUM Geometry Optimization" + B3LYP_def2_TZVP_VACUUM_Geometry_Optimization = ( + "B3LYP/def2-TZVP/VACUUM Geometry Optimization" + ) B3LYP_def2_TZVP_VACUUM_Single_Point = "B3LYP/def2-TZVP/VACUUM Single Point" - B3LYP_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "B3LYP/def2-TZVP/VACUUM Transition State Geometry Optimization" + B3LYP_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "B3LYP/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) B3LYP_def2_TZVP_VACUUM_Unknown = "B3LYP/def2-TZVP/VACUUM Unknown" B97M_V_6_31g_d_PCM_Force = "B97M-V/6-31g*/PCM Force" B97M_V_6_31g_d_PCM_Frequency_Analysis = "B97M-V/6-31g*/PCM Frequency Analysis" - B97M_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/6-31g*/PCM Frequency Flattening Geometry Optimization" - B97M_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + B97M_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) + B97M_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "B97M-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + ) B97M_V_6_31g_d_PCM_Geometry_Optimization = "B97M-V/6-31g*/PCM Geometry Optimization" B97M_V_6_31g_d_PCM_Single_Point = "B97M-V/6-31g*/PCM Single Point" - B97M_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/PCM Transition State Geometry Optimization" + B97M_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "B97M-V/6-31g*/PCM Transition State Geometry Optimization" + ) B97M_V_6_31g_d_PCM_Unknown = "B97M-V/6-31g*/PCM Unknown" B97M_V_6_31g_d_SMD_Force = "B97M-V/6-31g*/SMD Force" B97M_V_6_31g_d_SMD_Frequency_Analysis = "B97M-V/6-31g*/SMD Frequency Analysis" - B97M_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/6-31g*/SMD Frequency Flattening Geometry Optimization" - B97M_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + B97M_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) + B97M_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "B97M-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + ) B97M_V_6_31g_d_SMD_Geometry_Optimization = "B97M-V/6-31g*/SMD Geometry Optimization" B97M_V_6_31g_d_SMD_Single_Point = "B97M-V/6-31g*/SMD Single Point" - B97M_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/SMD Transition State Geometry Optimization" + B97M_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "B97M-V/6-31g*/SMD Transition State Geometry Optimization" + ) B97M_V_6_31g_d_SMD_Unknown = "B97M-V/6-31g*/SMD Unknown" B97M_V_6_31g_d_VACUUM_Force = "B97M-V/6-31g*/VACUUM Force" B97M_V_6_31g_d_VACUUM_Frequency_Analysis = "B97M-V/6-31g*/VACUUM Frequency Analysis" - B97M_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_V_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_6_31g_d_VACUUM_Geometry_Optimization = "B97M-V/6-31g*/VACUUM Geometry Optimization" + B97M_V_6_31g_d_VACUUM_Geometry_Optimization = ( + "B97M-V/6-31g*/VACUUM Geometry Optimization" + ) B97M_V_6_31g_d_VACUUM_Single_Point = "B97M-V/6-31g*/VACUUM Single Point" - B97M_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/6-31g*/VACUUM Transition State Geometry Optimization" + B97M_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-V/6-31g*/VACUUM Transition State Geometry Optimization" + ) B97M_V_6_31g_d_VACUUM_Unknown = "B97M-V/6-31g*/VACUUM Unknown" B97M_V_def2_QZVPD_PCM_Force = "B97M-V/def2-QZVPD/PCM Force" - B97M_V_def2_QZVPD_PCM_Frequency_Analysis = "B97M-V/def2-QZVPD/PCM Frequency Analysis" - B97M_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPD_PCM_Frequency_Analysis = ( + "B97M-V/def2-QZVPD/PCM Frequency Analysis" + ) + B97M_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPD_PCM_Geometry_Optimization = "B97M-V/def2-QZVPD/PCM Geometry Optimization" + B97M_V_def2_QZVPD_PCM_Geometry_Optimization = ( + "B97M-V/def2-QZVPD/PCM Geometry Optimization" + ) B97M_V_def2_QZVPD_PCM_Single_Point = "B97M-V/def2-QZVPD/PCM Single Point" - B97M_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/PCM Transition State Geometry Optimization" + B97M_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-QZVPD/PCM Transition State Geometry Optimization" + ) B97M_V_def2_QZVPD_PCM_Unknown = "B97M-V/def2-QZVPD/PCM Unknown" B97M_V_def2_QZVPD_SMD_Force = "B97M-V/def2-QZVPD/SMD Force" - B97M_V_def2_QZVPD_SMD_Frequency_Analysis = "B97M-V/def2-QZVPD/SMD Frequency Analysis" - B97M_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPD_SMD_Frequency_Analysis = ( + "B97M-V/def2-QZVPD/SMD Frequency Analysis" + ) + B97M_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) B97M_V_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPD_SMD_Geometry_Optimization = "B97M-V/def2-QZVPD/SMD Geometry Optimization" + B97M_V_def2_QZVPD_SMD_Geometry_Optimization = ( + "B97M-V/def2-QZVPD/SMD Geometry Optimization" + ) B97M_V_def2_QZVPD_SMD_Single_Point = "B97M-V/def2-QZVPD/SMD Single Point" - B97M_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/SMD Transition State Geometry Optimization" + B97M_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-QZVPD/SMD Transition State Geometry Optimization" + ) B97M_V_def2_QZVPD_SMD_Unknown = "B97M-V/def2-QZVPD/SMD Unknown" B97M_V_def2_QZVPD_VACUUM_Force = "B97M-V/def2-QZVPD/VACUUM Force" - B97M_V_def2_QZVPD_VACUUM_Frequency_Analysis = "B97M-V/def2-QZVPD/VACUUM Frequency Analysis" - B97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "B97M-V/def2-QZVPD/VACUUM Frequency Analysis" + ) + B97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPD_VACUUM_Geometry_Optimization = "B97M-V/def2-QZVPD/VACUUM Geometry Optimization" + B97M_V_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "B97M-V/def2-QZVPD/VACUUM Geometry Optimization" + ) B97M_V_def2_QZVPD_VACUUM_Single_Point = "B97M-V/def2-QZVPD/VACUUM Single Point" - B97M_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" + B97M_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) B97M_V_def2_QZVPD_VACUUM_Unknown = "B97M-V/def2-QZVPD/VACUUM Unknown" B97M_V_def2_QZVPPD_PCM_Force = "B97M-V/def2-QZVPPD/PCM Force" - B97M_V_def2_QZVPPD_PCM_Frequency_Analysis = "B97M-V/def2-QZVPPD/PCM Frequency Analysis" - B97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPPD_PCM_Frequency_Analysis = ( + "B97M-V/def2-QZVPPD/PCM Frequency Analysis" + ) + B97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPPD_PCM_Geometry_Optimization = "B97M-V/def2-QZVPPD/PCM Geometry Optimization" + B97M_V_def2_QZVPPD_PCM_Geometry_Optimization = ( + "B97M-V/def2-QZVPPD/PCM Geometry Optimization" + ) B97M_V_def2_QZVPPD_PCM_Single_Point = "B97M-V/def2-QZVPPD/PCM Single Point" - B97M_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/PCM Transition State Geometry Optimization" + B97M_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) B97M_V_def2_QZVPPD_PCM_Unknown = "B97M-V/def2-QZVPPD/PCM Unknown" B97M_V_def2_QZVPPD_SMD_Force = "B97M-V/def2-QZVPPD/SMD Force" - B97M_V_def2_QZVPPD_SMD_Frequency_Analysis = "B97M-V/def2-QZVPPD/SMD Frequency Analysis" - B97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPPD_SMD_Frequency_Analysis = ( + "B97M-V/def2-QZVPPD/SMD Frequency Analysis" + ) + B97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) B97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPPD_SMD_Geometry_Optimization = "B97M-V/def2-QZVPPD/SMD Geometry Optimization" + B97M_V_def2_QZVPPD_SMD_Geometry_Optimization = ( + "B97M-V/def2-QZVPPD/SMD Geometry Optimization" + ) B97M_V_def2_QZVPPD_SMD_Single_Point = "B97M-V/def2-QZVPPD/SMD Single Point" - B97M_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/SMD Transition State Geometry Optimization" + B97M_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) B97M_V_def2_QZVPPD_SMD_Unknown = "B97M-V/def2-QZVPPD/SMD Unknown" B97M_V_def2_QZVPPD_VACUUM_Force = "B97M-V/def2-QZVPPD/VACUUM Force" - B97M_V_def2_QZVPPD_VACUUM_Frequency_Analysis = "B97M-V/def2-QZVPPD/VACUUM Frequency Analysis" - B97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "B97M-V/def2-QZVPPD/VACUUM Frequency Analysis" + ) + B97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_QZVPPD_VACUUM_Geometry_Optimization = "B97M-V/def2-QZVPPD/VACUUM Geometry Optimization" + B97M_V_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "B97M-V/def2-QZVPPD/VACUUM Geometry Optimization" + ) B97M_V_def2_QZVPPD_VACUUM_Single_Point = "B97M-V/def2-QZVPPD/VACUUM Single Point" - B97M_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + B97M_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) B97M_V_def2_QZVPPD_VACUUM_Unknown = "B97M-V/def2-QZVPPD/VACUUM Unknown" B97M_V_def2_SVPD_PCM_Force = "B97M-V/def2-SVPD/PCM Force" B97M_V_def2_SVPD_PCM_Frequency_Analysis = "B97M-V/def2-SVPD/PCM Frequency Analysis" - B97M_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_SVPD_PCM_Geometry_Optimization = "B97M-V/def2-SVPD/PCM Geometry Optimization" + B97M_V_def2_SVPD_PCM_Geometry_Optimization = ( + "B97M-V/def2-SVPD/PCM Geometry Optimization" + ) B97M_V_def2_SVPD_PCM_Single_Point = "B97M-V/def2-SVPD/PCM Single Point" - B97M_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/PCM Transition State Geometry Optimization" + B97M_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-SVPD/PCM Transition State Geometry Optimization" + ) B97M_V_def2_SVPD_PCM_Unknown = "B97M-V/def2-SVPD/PCM Unknown" B97M_V_def2_SVPD_SMD_Force = "B97M-V/def2-SVPD/SMD Force" B97M_V_def2_SVPD_SMD_Frequency_Analysis = "B97M-V/def2-SVPD/SMD Frequency Analysis" - B97M_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) B97M_V_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_SVPD_SMD_Geometry_Optimization = "B97M-V/def2-SVPD/SMD Geometry Optimization" + B97M_V_def2_SVPD_SMD_Geometry_Optimization = ( + "B97M-V/def2-SVPD/SMD Geometry Optimization" + ) B97M_V_def2_SVPD_SMD_Single_Point = "B97M-V/def2-SVPD/SMD Single Point" - B97M_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/SMD Transition State Geometry Optimization" + B97M_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-SVPD/SMD Transition State Geometry Optimization" + ) B97M_V_def2_SVPD_SMD_Unknown = "B97M-V/def2-SVPD/SMD Unknown" B97M_V_def2_SVPD_VACUUM_Force = "B97M-V/def2-SVPD/VACUUM Force" - B97M_V_def2_SVPD_VACUUM_Frequency_Analysis = "B97M-V/def2-SVPD/VACUUM Frequency Analysis" - B97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_SVPD_VACUUM_Frequency_Analysis = ( + "B97M-V/def2-SVPD/VACUUM Frequency Analysis" + ) + B97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_SVPD_VACUUM_Geometry_Optimization = "B97M-V/def2-SVPD/VACUUM Geometry Optimization" + B97M_V_def2_SVPD_VACUUM_Geometry_Optimization = ( + "B97M-V/def2-SVPD/VACUUM Geometry Optimization" + ) B97M_V_def2_SVPD_VACUUM_Single_Point = "B97M-V/def2-SVPD/VACUUM Single Point" - B97M_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-SVPD/VACUUM Transition State Geometry Optimization" + B97M_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) B97M_V_def2_SVPD_VACUUM_Unknown = "B97M-V/def2-SVPD/VACUUM Unknown" B97M_V_def2_TZVPD_PCM_Force = "B97M-V/def2-TZVPD/PCM Force" - B97M_V_def2_TZVPD_PCM_Frequency_Analysis = "B97M-V/def2-TZVPD/PCM Frequency Analysis" - B97M_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPD_PCM_Frequency_Analysis = ( + "B97M-V/def2-TZVPD/PCM Frequency Analysis" + ) + B97M_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPD_PCM_Geometry_Optimization = "B97M-V/def2-TZVPD/PCM Geometry Optimization" + B97M_V_def2_TZVPD_PCM_Geometry_Optimization = ( + "B97M-V/def2-TZVPD/PCM Geometry Optimization" + ) B97M_V_def2_TZVPD_PCM_Single_Point = "B97M-V/def2-TZVPD/PCM Single Point" - B97M_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/PCM Transition State Geometry Optimization" + B97M_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVPD/PCM Transition State Geometry Optimization" + ) B97M_V_def2_TZVPD_PCM_Unknown = "B97M-V/def2-TZVPD/PCM Unknown" B97M_V_def2_TZVPD_SMD_Force = "B97M-V/def2-TZVPD/SMD Force" - B97M_V_def2_TZVPD_SMD_Frequency_Analysis = "B97M-V/def2-TZVPD/SMD Frequency Analysis" - B97M_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPD_SMD_Frequency_Analysis = ( + "B97M-V/def2-TZVPD/SMD Frequency Analysis" + ) + B97M_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPD_SMD_Geometry_Optimization = "B97M-V/def2-TZVPD/SMD Geometry Optimization" + B97M_V_def2_TZVPD_SMD_Geometry_Optimization = ( + "B97M-V/def2-TZVPD/SMD Geometry Optimization" + ) B97M_V_def2_TZVPD_SMD_Single_Point = "B97M-V/def2-TZVPD/SMD Single Point" - B97M_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/SMD Transition State Geometry Optimization" + B97M_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVPD/SMD Transition State Geometry Optimization" + ) B97M_V_def2_TZVPD_SMD_Unknown = "B97M-V/def2-TZVPD/SMD Unknown" B97M_V_def2_TZVPD_VACUUM_Force = "B97M-V/def2-TZVPD/VACUUM Force" - B97M_V_def2_TZVPD_VACUUM_Frequency_Analysis = "B97M-V/def2-TZVPD/VACUUM Frequency Analysis" - B97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "B97M-V/def2-TZVPD/VACUUM Frequency Analysis" + ) + B97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPD_VACUUM_Geometry_Optimization = "B97M-V/def2-TZVPD/VACUUM Geometry Optimization" + B97M_V_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "B97M-V/def2-TZVPD/VACUUM Geometry Optimization" + ) B97M_V_def2_TZVPD_VACUUM_Single_Point = "B97M-V/def2-TZVPD/VACUUM Single Point" - B97M_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" + B97M_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) B97M_V_def2_TZVPD_VACUUM_Unknown = "B97M-V/def2-TZVPD/VACUUM Unknown" B97M_V_def2_TZVPPD_PCM_Force = "B97M-V/def2-TZVPPD/PCM Force" - B97M_V_def2_TZVPPD_PCM_Frequency_Analysis = "B97M-V/def2-TZVPPD/PCM Frequency Analysis" - B97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPPD_PCM_Frequency_Analysis = ( + "B97M-V/def2-TZVPPD/PCM Frequency Analysis" + ) + B97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPPD_PCM_Geometry_Optimization = "B97M-V/def2-TZVPPD/PCM Geometry Optimization" + B97M_V_def2_TZVPPD_PCM_Geometry_Optimization = ( + "B97M-V/def2-TZVPPD/PCM Geometry Optimization" + ) B97M_V_def2_TZVPPD_PCM_Single_Point = "B97M-V/def2-TZVPPD/PCM Single Point" - B97M_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/PCM Transition State Geometry Optimization" + B97M_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) B97M_V_def2_TZVPPD_PCM_Unknown = "B97M-V/def2-TZVPPD/PCM Unknown" B97M_V_def2_TZVPPD_SMD_Force = "B97M-V/def2-TZVPPD/SMD Force" - B97M_V_def2_TZVPPD_SMD_Frequency_Analysis = "B97M-V/def2-TZVPPD/SMD Frequency Analysis" - B97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPPD_SMD_Frequency_Analysis = ( + "B97M-V/def2-TZVPPD/SMD Frequency Analysis" + ) + B97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPPD_SMD_Geometry_Optimization = "B97M-V/def2-TZVPPD/SMD Geometry Optimization" + B97M_V_def2_TZVPPD_SMD_Geometry_Optimization = ( + "B97M-V/def2-TZVPPD/SMD Geometry Optimization" + ) B97M_V_def2_TZVPPD_SMD_Single_Point = "B97M-V/def2-TZVPPD/SMD Single Point" - B97M_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/SMD Transition State Geometry Optimization" + B97M_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) B97M_V_def2_TZVPPD_SMD_Unknown = "B97M-V/def2-TZVPPD/SMD Unknown" B97M_V_def2_TZVPPD_VACUUM_Force = "B97M-V/def2-TZVPPD/VACUUM Force" - B97M_V_def2_TZVPPD_VACUUM_Frequency_Analysis = "B97M-V/def2-TZVPPD/VACUUM Frequency Analysis" - B97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "B97M-V/def2-TZVPPD/VACUUM Frequency Analysis" + ) + B97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPPD_VACUUM_Geometry_Optimization = "B97M-V/def2-TZVPPD/VACUUM Geometry Optimization" + B97M_V_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "B97M-V/def2-TZVPPD/VACUUM Geometry Optimization" + ) B97M_V_def2_TZVPPD_VACUUM_Single_Point = "B97M-V/def2-TZVPPD/VACUUM Single Point" - B97M_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + B97M_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) B97M_V_def2_TZVPPD_VACUUM_Unknown = "B97M-V/def2-TZVPPD/VACUUM Unknown" B97M_V_def2_TZVPP_PCM_Force = "B97M-V/def2-TZVPP/PCM Force" - B97M_V_def2_TZVPP_PCM_Frequency_Analysis = "B97M-V/def2-TZVPP/PCM Frequency Analysis" - B97M_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPP_PCM_Frequency_Analysis = ( + "B97M-V/def2-TZVPP/PCM Frequency Analysis" + ) + B97M_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPP_PCM_Geometry_Optimization = "B97M-V/def2-TZVPP/PCM Geometry Optimization" + B97M_V_def2_TZVPP_PCM_Geometry_Optimization = ( + "B97M-V/def2-TZVPP/PCM Geometry Optimization" + ) B97M_V_def2_TZVPP_PCM_Single_Point = "B97M-V/def2-TZVPP/PCM Single Point" - B97M_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/PCM Transition State Geometry Optimization" + B97M_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVPP/PCM Transition State Geometry Optimization" + ) B97M_V_def2_TZVPP_PCM_Unknown = "B97M-V/def2-TZVPP/PCM Unknown" B97M_V_def2_TZVPP_SMD_Force = "B97M-V/def2-TZVPP/SMD Force" - B97M_V_def2_TZVPP_SMD_Frequency_Analysis = "B97M-V/def2-TZVPP/SMD Frequency Analysis" - B97M_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPP_SMD_Frequency_Analysis = ( + "B97M-V/def2-TZVPP/SMD Frequency Analysis" + ) + B97M_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPP_SMD_Geometry_Optimization = "B97M-V/def2-TZVPP/SMD Geometry Optimization" + B97M_V_def2_TZVPP_SMD_Geometry_Optimization = ( + "B97M-V/def2-TZVPP/SMD Geometry Optimization" + ) B97M_V_def2_TZVPP_SMD_Single_Point = "B97M-V/def2-TZVPP/SMD Single Point" - B97M_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/SMD Transition State Geometry Optimization" + B97M_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVPP/SMD Transition State Geometry Optimization" + ) B97M_V_def2_TZVPP_SMD_Unknown = "B97M-V/def2-TZVPP/SMD Unknown" B97M_V_def2_TZVPP_VACUUM_Force = "B97M-V/def2-TZVPP/VACUUM Force" - B97M_V_def2_TZVPP_VACUUM_Frequency_Analysis = "B97M-V/def2-TZVPP/VACUUM Frequency Analysis" - B97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "B97M-V/def2-TZVPP/VACUUM Frequency Analysis" + ) + B97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVPP_VACUUM_Geometry_Optimization = "B97M-V/def2-TZVPP/VACUUM Geometry Optimization" + B97M_V_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "B97M-V/def2-TZVPP/VACUUM Geometry Optimization" + ) B97M_V_def2_TZVPP_VACUUM_Single_Point = "B97M-V/def2-TZVPP/VACUUM Single Point" - B97M_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" + B97M_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) B97M_V_def2_TZVPP_VACUUM_Unknown = "B97M-V/def2-TZVPP/VACUUM Unknown" B97M_V_def2_TZVP_PCM_Force = "B97M-V/def2-TZVP/PCM Force" B97M_V_def2_TZVP_PCM_Frequency_Analysis = "B97M-V/def2-TZVP/PCM Frequency Analysis" - B97M_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVP_PCM_Geometry_Optimization = "B97M-V/def2-TZVP/PCM Geometry Optimization" + B97M_V_def2_TZVP_PCM_Geometry_Optimization = ( + "B97M-V/def2-TZVP/PCM Geometry Optimization" + ) B97M_V_def2_TZVP_PCM_Single_Point = "B97M-V/def2-TZVP/PCM Single Point" - B97M_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/PCM Transition State Geometry Optimization" + B97M_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVP/PCM Transition State Geometry Optimization" + ) B97M_V_def2_TZVP_PCM_Unknown = "B97M-V/def2-TZVP/PCM Unknown" B97M_V_def2_TZVP_SMD_Force = "B97M-V/def2-TZVP/SMD Force" B97M_V_def2_TZVP_SMD_Frequency_Analysis = "B97M-V/def2-TZVP/SMD Frequency Analysis" - B97M_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVP_SMD_Geometry_Optimization = "B97M-V/def2-TZVP/SMD Geometry Optimization" + B97M_V_def2_TZVP_SMD_Geometry_Optimization = ( + "B97M-V/def2-TZVP/SMD Geometry Optimization" + ) B97M_V_def2_TZVP_SMD_Single_Point = "B97M-V/def2-TZVP/SMD Single Point" - B97M_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/SMD Transition State Geometry Optimization" + B97M_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVP/SMD Transition State Geometry Optimization" + ) B97M_V_def2_TZVP_SMD_Unknown = "B97M-V/def2-TZVP/SMD Unknown" B97M_V_def2_TZVP_VACUUM_Force = "B97M-V/def2-TZVP/VACUUM Force" - B97M_V_def2_TZVP_VACUUM_Frequency_Analysis = "B97M-V/def2-TZVP/VACUUM Frequency Analysis" - B97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + B97M_V_def2_TZVP_VACUUM_Frequency_Analysis = ( + "B97M-V/def2-TZVP/VACUUM Frequency Analysis" + ) + B97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_V_def2_TZVP_VACUUM_Geometry_Optimization = "B97M-V/def2-TZVP/VACUUM Geometry Optimization" + B97M_V_def2_TZVP_VACUUM_Geometry_Optimization = ( + "B97M-V/def2-TZVP/VACUUM Geometry Optimization" + ) B97M_V_def2_TZVP_VACUUM_Single_Point = "B97M-V/def2-TZVP/VACUUM Single Point" - B97M_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "B97M-V/def2-TZVP/VACUUM Transition State Geometry Optimization" + B97M_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-V/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) B97M_V_def2_TZVP_VACUUM_Unknown = "B97M-V/def2-TZVP/VACUUM Unknown" B97M_rV_6_31g_d_PCM_Force = "B97M-rV/6-31g*/PCM Force" B97M_rV_6_31g_d_PCM_Frequency_Analysis = "B97M-rV/6-31g*/PCM Frequency Analysis" - B97M_rV_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/6-31g*/PCM Frequency Flattening Geometry Optimization" - B97M_rV_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_6_31g_d_PCM_Geometry_Optimization = "B97M-rV/6-31g*/PCM Geometry Optimization" + B97M_rV_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) + B97M_rV_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "B97M-rV/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + ) + B97M_rV_6_31g_d_PCM_Geometry_Optimization = ( + "B97M-rV/6-31g*/PCM Geometry Optimization" + ) B97M_rV_6_31g_d_PCM_Single_Point = "B97M-rV/6-31g*/PCM Single Point" - B97M_rV_6_31g_d_PCM_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/PCM Transition State Geometry Optimization" + B97M_rV_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "B97M-rV/6-31g*/PCM Transition State Geometry Optimization" + ) B97M_rV_6_31g_d_PCM_Unknown = "B97M-rV/6-31g*/PCM Unknown" B97M_rV_6_31g_d_SMD_Force = "B97M-rV/6-31g*/SMD Force" B97M_rV_6_31g_d_SMD_Frequency_Analysis = "B97M-rV/6-31g*/SMD Frequency Analysis" - B97M_rV_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/6-31g*/SMD Frequency Flattening Geometry Optimization" - B97M_rV_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_6_31g_d_SMD_Geometry_Optimization = "B97M-rV/6-31g*/SMD Geometry Optimization" + B97M_rV_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) + B97M_rV_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "B97M-rV/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + ) + B97M_rV_6_31g_d_SMD_Geometry_Optimization = ( + "B97M-rV/6-31g*/SMD Geometry Optimization" + ) B97M_rV_6_31g_d_SMD_Single_Point = "B97M-rV/6-31g*/SMD Single Point" - B97M_rV_6_31g_d_SMD_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/SMD Transition State Geometry Optimization" + B97M_rV_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "B97M-rV/6-31g*/SMD Transition State Geometry Optimization" + ) B97M_rV_6_31g_d_SMD_Unknown = "B97M-rV/6-31g*/SMD Unknown" B97M_rV_6_31g_d_VACUUM_Force = "B97M-rV/6-31g*/VACUUM Force" - B97M_rV_6_31g_d_VACUUM_Frequency_Analysis = "B97M-rV/6-31g*/VACUUM Frequency Analysis" - B97M_rV_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_6_31g_d_VACUUM_Frequency_Analysis = ( + "B97M-rV/6-31g*/VACUUM Frequency Analysis" + ) + B97M_rV_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_rV_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_6_31g_d_VACUUM_Geometry_Optimization = "B97M-rV/6-31g*/VACUUM Geometry Optimization" + B97M_rV_6_31g_d_VACUUM_Geometry_Optimization = ( + "B97M-rV/6-31g*/VACUUM Geometry Optimization" + ) B97M_rV_6_31g_d_VACUUM_Single_Point = "B97M-rV/6-31g*/VACUUM Single Point" - B97M_rV_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/6-31g*/VACUUM Transition State Geometry Optimization" + B97M_rV_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-rV/6-31g*/VACUUM Transition State Geometry Optimization" + ) B97M_rV_6_31g_d_VACUUM_Unknown = "B97M-rV/6-31g*/VACUUM Unknown" B97M_rV_def2_QZVPD_PCM_Force = "B97M-rV/def2-QZVPD/PCM Force" - B97M_rV_def2_QZVPD_PCM_Frequency_Analysis = "B97M-rV/def2-QZVPD/PCM Frequency Analysis" - B97M_rV_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPD_PCM_Frequency_Analysis = ( + "B97M-rV/def2-QZVPD/PCM Frequency Analysis" + ) + B97M_rV_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPD_PCM_Geometry_Optimization = "B97M-rV/def2-QZVPD/PCM Geometry Optimization" + B97M_rV_def2_QZVPD_PCM_Geometry_Optimization = ( + "B97M-rV/def2-QZVPD/PCM Geometry Optimization" + ) B97M_rV_def2_QZVPD_PCM_Single_Point = "B97M-rV/def2-QZVPD/PCM Single Point" - B97M_rV_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/PCM Transition State Geometry Optimization" + B97M_rV_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-QZVPD/PCM Transition State Geometry Optimization" + ) B97M_rV_def2_QZVPD_PCM_Unknown = "B97M-rV/def2-QZVPD/PCM Unknown" B97M_rV_def2_QZVPD_SMD_Force = "B97M-rV/def2-QZVPD/SMD Force" - B97M_rV_def2_QZVPD_SMD_Frequency_Analysis = "B97M-rV/def2-QZVPD/SMD Frequency Analysis" - B97M_rV_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPD_SMD_Frequency_Analysis = ( + "B97M-rV/def2-QZVPD/SMD Frequency Analysis" + ) + B97M_rV_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPD_SMD_Geometry_Optimization = "B97M-rV/def2-QZVPD/SMD Geometry Optimization" + B97M_rV_def2_QZVPD_SMD_Geometry_Optimization = ( + "B97M-rV/def2-QZVPD/SMD Geometry Optimization" + ) B97M_rV_def2_QZVPD_SMD_Single_Point = "B97M-rV/def2-QZVPD/SMD Single Point" - B97M_rV_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/SMD Transition State Geometry Optimization" + B97M_rV_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-QZVPD/SMD Transition State Geometry Optimization" + ) B97M_rV_def2_QZVPD_SMD_Unknown = "B97M-rV/def2-QZVPD/SMD Unknown" B97M_rV_def2_QZVPD_VACUUM_Force = "B97M-rV/def2-QZVPD/VACUUM Force" - B97M_rV_def2_QZVPD_VACUUM_Frequency_Analysis = "B97M-rV/def2-QZVPD/VACUUM Frequency Analysis" - B97M_rV_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "B97M-rV/def2-QZVPD/VACUUM Frequency Analysis" + ) + B97M_rV_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPD_VACUUM_Geometry_Optimization = "B97M-rV/def2-QZVPD/VACUUM Geometry Optimization" + B97M_rV_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "B97M-rV/def2-QZVPD/VACUUM Geometry Optimization" + ) B97M_rV_def2_QZVPD_VACUUM_Single_Point = "B97M-rV/def2-QZVPD/VACUUM Single Point" - B97M_rV_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPD/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) B97M_rV_def2_QZVPD_VACUUM_Unknown = "B97M-rV/def2-QZVPD/VACUUM Unknown" B97M_rV_def2_QZVPPD_PCM_Force = "B97M-rV/def2-QZVPPD/PCM Force" - B97M_rV_def2_QZVPPD_PCM_Frequency_Analysis = "B97M-rV/def2-QZVPPD/PCM Frequency Analysis" - B97M_rV_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPPD_PCM_Frequency_Analysis = ( + "B97M-rV/def2-QZVPPD/PCM Frequency Analysis" + ) + B97M_rV_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPPD_PCM_Geometry_Optimization = "B97M-rV/def2-QZVPPD/PCM Geometry Optimization" + B97M_rV_def2_QZVPPD_PCM_Geometry_Optimization = ( + "B97M-rV/def2-QZVPPD/PCM Geometry Optimization" + ) B97M_rV_def2_QZVPPD_PCM_Single_Point = "B97M-rV/def2-QZVPPD/PCM Single Point" - B97M_rV_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/PCM Transition State Geometry Optimization" + B97M_rV_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) B97M_rV_def2_QZVPPD_PCM_Unknown = "B97M-rV/def2-QZVPPD/PCM Unknown" B97M_rV_def2_QZVPPD_SMD_Force = "B97M-rV/def2-QZVPPD/SMD Force" - B97M_rV_def2_QZVPPD_SMD_Frequency_Analysis = "B97M-rV/def2-QZVPPD/SMD Frequency Analysis" - B97M_rV_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPPD_SMD_Frequency_Analysis = ( + "B97M-rV/def2-QZVPPD/SMD Frequency Analysis" + ) + B97M_rV_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPPD_SMD_Geometry_Optimization = "B97M-rV/def2-QZVPPD/SMD Geometry Optimization" + B97M_rV_def2_QZVPPD_SMD_Geometry_Optimization = ( + "B97M-rV/def2-QZVPPD/SMD Geometry Optimization" + ) B97M_rV_def2_QZVPPD_SMD_Single_Point = "B97M-rV/def2-QZVPPD/SMD Single Point" - B97M_rV_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/SMD Transition State Geometry Optimization" + B97M_rV_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) B97M_rV_def2_QZVPPD_SMD_Unknown = "B97M-rV/def2-QZVPPD/SMD Unknown" B97M_rV_def2_QZVPPD_VACUUM_Force = "B97M-rV/def2-QZVPPD/VACUUM Force" - B97M_rV_def2_QZVPPD_VACUUM_Frequency_Analysis = "B97M-rV/def2-QZVPPD/VACUUM Frequency Analysis" - B97M_rV_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "B97M-rV/def2-QZVPPD/VACUUM Frequency Analysis" + ) + B97M_rV_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_QZVPPD_VACUUM_Geometry_Optimization = "B97M-rV/def2-QZVPPD/VACUUM Geometry Optimization" + B97M_rV_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "B97M-rV/def2-QZVPPD/VACUUM Geometry Optimization" + ) B97M_rV_def2_QZVPPD_VACUUM_Single_Point = "B97M-rV/def2-QZVPPD/VACUUM Single Point" - B97M_rV_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) B97M_rV_def2_QZVPPD_VACUUM_Unknown = "B97M-rV/def2-QZVPPD/VACUUM Unknown" B97M_rV_def2_SVPD_PCM_Force = "B97M-rV/def2-SVPD/PCM Force" - B97M_rV_def2_SVPD_PCM_Frequency_Analysis = "B97M-rV/def2-SVPD/PCM Frequency Analysis" - B97M_rV_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_SVPD_PCM_Frequency_Analysis = ( + "B97M-rV/def2-SVPD/PCM Frequency Analysis" + ) + B97M_rV_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_SVPD_PCM_Geometry_Optimization = "B97M-rV/def2-SVPD/PCM Geometry Optimization" + B97M_rV_def2_SVPD_PCM_Geometry_Optimization = ( + "B97M-rV/def2-SVPD/PCM Geometry Optimization" + ) B97M_rV_def2_SVPD_PCM_Single_Point = "B97M-rV/def2-SVPD/PCM Single Point" - B97M_rV_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/PCM Transition State Geometry Optimization" + B97M_rV_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-SVPD/PCM Transition State Geometry Optimization" + ) B97M_rV_def2_SVPD_PCM_Unknown = "B97M-rV/def2-SVPD/PCM Unknown" B97M_rV_def2_SVPD_SMD_Force = "B97M-rV/def2-SVPD/SMD Force" - B97M_rV_def2_SVPD_SMD_Frequency_Analysis = "B97M-rV/def2-SVPD/SMD Frequency Analysis" - B97M_rV_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_SVPD_SMD_Frequency_Analysis = ( + "B97M-rV/def2-SVPD/SMD Frequency Analysis" + ) + B97M_rV_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_SVPD_SMD_Geometry_Optimization = "B97M-rV/def2-SVPD/SMD Geometry Optimization" + B97M_rV_def2_SVPD_SMD_Geometry_Optimization = ( + "B97M-rV/def2-SVPD/SMD Geometry Optimization" + ) B97M_rV_def2_SVPD_SMD_Single_Point = "B97M-rV/def2-SVPD/SMD Single Point" - B97M_rV_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/SMD Transition State Geometry Optimization" + B97M_rV_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-SVPD/SMD Transition State Geometry Optimization" + ) B97M_rV_def2_SVPD_SMD_Unknown = "B97M-rV/def2-SVPD/SMD Unknown" B97M_rV_def2_SVPD_VACUUM_Force = "B97M-rV/def2-SVPD/VACUUM Force" - B97M_rV_def2_SVPD_VACUUM_Frequency_Analysis = "B97M-rV/def2-SVPD/VACUUM Frequency Analysis" - B97M_rV_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_SVPD_VACUUM_Frequency_Analysis = ( + "B97M-rV/def2-SVPD/VACUUM Frequency Analysis" + ) + B97M_rV_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_SVPD_VACUUM_Geometry_Optimization = "B97M-rV/def2-SVPD/VACUUM Geometry Optimization" + B97M_rV_def2_SVPD_VACUUM_Geometry_Optimization = ( + "B97M-rV/def2-SVPD/VACUUM Geometry Optimization" + ) B97M_rV_def2_SVPD_VACUUM_Single_Point = "B97M-rV/def2-SVPD/VACUUM Single Point" - B97M_rV_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-SVPD/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) B97M_rV_def2_SVPD_VACUUM_Unknown = "B97M-rV/def2-SVPD/VACUUM Unknown" B97M_rV_def2_TZVPD_PCM_Force = "B97M-rV/def2-TZVPD/PCM Force" - B97M_rV_def2_TZVPD_PCM_Frequency_Analysis = "B97M-rV/def2-TZVPD/PCM Frequency Analysis" - B97M_rV_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPD_PCM_Frequency_Analysis = ( + "B97M-rV/def2-TZVPD/PCM Frequency Analysis" + ) + B97M_rV_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPD_PCM_Geometry_Optimization = "B97M-rV/def2-TZVPD/PCM Geometry Optimization" + B97M_rV_def2_TZVPD_PCM_Geometry_Optimization = ( + "B97M-rV/def2-TZVPD/PCM Geometry Optimization" + ) B97M_rV_def2_TZVPD_PCM_Single_Point = "B97M-rV/def2-TZVPD/PCM Single Point" - B97M_rV_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/PCM Transition State Geometry Optimization" + B97M_rV_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVPD/PCM Transition State Geometry Optimization" + ) B97M_rV_def2_TZVPD_PCM_Unknown = "B97M-rV/def2-TZVPD/PCM Unknown" B97M_rV_def2_TZVPD_SMD_Force = "B97M-rV/def2-TZVPD/SMD Force" - B97M_rV_def2_TZVPD_SMD_Frequency_Analysis = "B97M-rV/def2-TZVPD/SMD Frequency Analysis" - B97M_rV_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPD_SMD_Frequency_Analysis = ( + "B97M-rV/def2-TZVPD/SMD Frequency Analysis" + ) + B97M_rV_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPD_SMD_Geometry_Optimization = "B97M-rV/def2-TZVPD/SMD Geometry Optimization" + B97M_rV_def2_TZVPD_SMD_Geometry_Optimization = ( + "B97M-rV/def2-TZVPD/SMD Geometry Optimization" + ) B97M_rV_def2_TZVPD_SMD_Single_Point = "B97M-rV/def2-TZVPD/SMD Single Point" - B97M_rV_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/SMD Transition State Geometry Optimization" + B97M_rV_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVPD/SMD Transition State Geometry Optimization" + ) B97M_rV_def2_TZVPD_SMD_Unknown = "B97M-rV/def2-TZVPD/SMD Unknown" B97M_rV_def2_TZVPD_VACUUM_Force = "B97M-rV/def2-TZVPD/VACUUM Force" - B97M_rV_def2_TZVPD_VACUUM_Frequency_Analysis = "B97M-rV/def2-TZVPD/VACUUM Frequency Analysis" - B97M_rV_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "B97M-rV/def2-TZVPD/VACUUM Frequency Analysis" + ) + B97M_rV_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPD_VACUUM_Geometry_Optimization = "B97M-rV/def2-TZVPD/VACUUM Geometry Optimization" + B97M_rV_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "B97M-rV/def2-TZVPD/VACUUM Geometry Optimization" + ) B97M_rV_def2_TZVPD_VACUUM_Single_Point = "B97M-rV/def2-TZVPD/VACUUM Single Point" - B97M_rV_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPD/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) B97M_rV_def2_TZVPD_VACUUM_Unknown = "B97M-rV/def2-TZVPD/VACUUM Unknown" B97M_rV_def2_TZVPPD_PCM_Force = "B97M-rV/def2-TZVPPD/PCM Force" - B97M_rV_def2_TZVPPD_PCM_Frequency_Analysis = "B97M-rV/def2-TZVPPD/PCM Frequency Analysis" - B97M_rV_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPPD_PCM_Frequency_Analysis = ( + "B97M-rV/def2-TZVPPD/PCM Frequency Analysis" + ) + B97M_rV_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPPD_PCM_Geometry_Optimization = "B97M-rV/def2-TZVPPD/PCM Geometry Optimization" + B97M_rV_def2_TZVPPD_PCM_Geometry_Optimization = ( + "B97M-rV/def2-TZVPPD/PCM Geometry Optimization" + ) B97M_rV_def2_TZVPPD_PCM_Single_Point = "B97M-rV/def2-TZVPPD/PCM Single Point" - B97M_rV_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/PCM Transition State Geometry Optimization" + B97M_rV_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) B97M_rV_def2_TZVPPD_PCM_Unknown = "B97M-rV/def2-TZVPPD/PCM Unknown" B97M_rV_def2_TZVPPD_SMD_Force = "B97M-rV/def2-TZVPPD/SMD Force" - B97M_rV_def2_TZVPPD_SMD_Frequency_Analysis = "B97M-rV/def2-TZVPPD/SMD Frequency Analysis" - B97M_rV_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPPD_SMD_Frequency_Analysis = ( + "B97M-rV/def2-TZVPPD/SMD Frequency Analysis" + ) + B97M_rV_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPPD_SMD_Geometry_Optimization = "B97M-rV/def2-TZVPPD/SMD Geometry Optimization" + B97M_rV_def2_TZVPPD_SMD_Geometry_Optimization = ( + "B97M-rV/def2-TZVPPD/SMD Geometry Optimization" + ) B97M_rV_def2_TZVPPD_SMD_Single_Point = "B97M-rV/def2-TZVPPD/SMD Single Point" - B97M_rV_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/SMD Transition State Geometry Optimization" + B97M_rV_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) B97M_rV_def2_TZVPPD_SMD_Unknown = "B97M-rV/def2-TZVPPD/SMD Unknown" B97M_rV_def2_TZVPPD_VACUUM_Force = "B97M-rV/def2-TZVPPD/VACUUM Force" - B97M_rV_def2_TZVPPD_VACUUM_Frequency_Analysis = "B97M-rV/def2-TZVPPD/VACUUM Frequency Analysis" - B97M_rV_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "B97M-rV/def2-TZVPPD/VACUUM Frequency Analysis" + ) + B97M_rV_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPPD_VACUUM_Geometry_Optimization = "B97M-rV/def2-TZVPPD/VACUUM Geometry Optimization" + B97M_rV_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "B97M-rV/def2-TZVPPD/VACUUM Geometry Optimization" + ) B97M_rV_def2_TZVPPD_VACUUM_Single_Point = "B97M-rV/def2-TZVPPD/VACUUM Single Point" - B97M_rV_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) B97M_rV_def2_TZVPPD_VACUUM_Unknown = "B97M-rV/def2-TZVPPD/VACUUM Unknown" B97M_rV_def2_TZVPP_PCM_Force = "B97M-rV/def2-TZVPP/PCM Force" - B97M_rV_def2_TZVPP_PCM_Frequency_Analysis = "B97M-rV/def2-TZVPP/PCM Frequency Analysis" - B97M_rV_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPP_PCM_Frequency_Analysis = ( + "B97M-rV/def2-TZVPP/PCM Frequency Analysis" + ) + B97M_rV_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPP_PCM_Geometry_Optimization = "B97M-rV/def2-TZVPP/PCM Geometry Optimization" + B97M_rV_def2_TZVPP_PCM_Geometry_Optimization = ( + "B97M-rV/def2-TZVPP/PCM Geometry Optimization" + ) B97M_rV_def2_TZVPP_PCM_Single_Point = "B97M-rV/def2-TZVPP/PCM Single Point" - B97M_rV_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/PCM Transition State Geometry Optimization" + B97M_rV_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVPP/PCM Transition State Geometry Optimization" + ) B97M_rV_def2_TZVPP_PCM_Unknown = "B97M-rV/def2-TZVPP/PCM Unknown" B97M_rV_def2_TZVPP_SMD_Force = "B97M-rV/def2-TZVPP/SMD Force" - B97M_rV_def2_TZVPP_SMD_Frequency_Analysis = "B97M-rV/def2-TZVPP/SMD Frequency Analysis" - B97M_rV_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPP_SMD_Frequency_Analysis = ( + "B97M-rV/def2-TZVPP/SMD Frequency Analysis" + ) + B97M_rV_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPP_SMD_Geometry_Optimization = "B97M-rV/def2-TZVPP/SMD Geometry Optimization" + B97M_rV_def2_TZVPP_SMD_Geometry_Optimization = ( + "B97M-rV/def2-TZVPP/SMD Geometry Optimization" + ) B97M_rV_def2_TZVPP_SMD_Single_Point = "B97M-rV/def2-TZVPP/SMD Single Point" - B97M_rV_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/SMD Transition State Geometry Optimization" + B97M_rV_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVPP/SMD Transition State Geometry Optimization" + ) B97M_rV_def2_TZVPP_SMD_Unknown = "B97M-rV/def2-TZVPP/SMD Unknown" B97M_rV_def2_TZVPP_VACUUM_Force = "B97M-rV/def2-TZVPP/VACUUM Force" - B97M_rV_def2_TZVPP_VACUUM_Frequency_Analysis = "B97M-rV/def2-TZVPP/VACUUM Frequency Analysis" - B97M_rV_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "B97M-rV/def2-TZVPP/VACUUM Frequency Analysis" + ) + B97M_rV_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVPP_VACUUM_Geometry_Optimization = "B97M-rV/def2-TZVPP/VACUUM Geometry Optimization" + B97M_rV_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "B97M-rV/def2-TZVPP/VACUUM Geometry Optimization" + ) B97M_rV_def2_TZVPP_VACUUM_Single_Point = "B97M-rV/def2-TZVPP/VACUUM Single Point" - B97M_rV_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVPP/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) B97M_rV_def2_TZVPP_VACUUM_Unknown = "B97M-rV/def2-TZVPP/VACUUM Unknown" B97M_rV_def2_TZVP_PCM_Force = "B97M-rV/def2-TZVP/PCM Force" - B97M_rV_def2_TZVP_PCM_Frequency_Analysis = "B97M-rV/def2-TZVP/PCM Frequency Analysis" - B97M_rV_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVP_PCM_Frequency_Analysis = ( + "B97M-rV/def2-TZVP/PCM Frequency Analysis" + ) + B97M_rV_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVP_PCM_Geometry_Optimization = "B97M-rV/def2-TZVP/PCM Geometry Optimization" + B97M_rV_def2_TZVP_PCM_Geometry_Optimization = ( + "B97M-rV/def2-TZVP/PCM Geometry Optimization" + ) B97M_rV_def2_TZVP_PCM_Single_Point = "B97M-rV/def2-TZVP/PCM Single Point" - B97M_rV_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/PCM Transition State Geometry Optimization" + B97M_rV_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVP/PCM Transition State Geometry Optimization" + ) B97M_rV_def2_TZVP_PCM_Unknown = "B97M-rV/def2-TZVP/PCM Unknown" B97M_rV_def2_TZVP_SMD_Force = "B97M-rV/def2-TZVP/SMD Force" - B97M_rV_def2_TZVP_SMD_Frequency_Analysis = "B97M-rV/def2-TZVP/SMD Frequency Analysis" - B97M_rV_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVP_SMD_Frequency_Analysis = ( + "B97M-rV/def2-TZVP/SMD Frequency Analysis" + ) + B97M_rV_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVP_SMD_Geometry_Optimization = "B97M-rV/def2-TZVP/SMD Geometry Optimization" + B97M_rV_def2_TZVP_SMD_Geometry_Optimization = ( + "B97M-rV/def2-TZVP/SMD Geometry Optimization" + ) B97M_rV_def2_TZVP_SMD_Single_Point = "B97M-rV/def2-TZVP/SMD Single Point" - B97M_rV_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/SMD Transition State Geometry Optimization" + B97M_rV_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVP/SMD Transition State Geometry Optimization" + ) B97M_rV_def2_TZVP_SMD_Unknown = "B97M-rV/def2-TZVP/SMD Unknown" B97M_rV_def2_TZVP_VACUUM_Force = "B97M-rV/def2-TZVP/VACUUM Force" - B97M_rV_def2_TZVP_VACUUM_Frequency_Analysis = "B97M-rV/def2-TZVP/VACUUM Frequency Analysis" - B97M_rV_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97M-rV/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + B97M_rV_def2_TZVP_VACUUM_Frequency_Analysis = ( + "B97M-rV/def2-TZVP/VACUUM Frequency Analysis" + ) + B97M_rV_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97M-rV/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) B97M_rV_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97M_rV_def2_TZVP_VACUUM_Geometry_Optimization = "B97M-rV/def2-TZVP/VACUUM Geometry Optimization" + B97M_rV_def2_TZVP_VACUUM_Geometry_Optimization = ( + "B97M-rV/def2-TZVP/VACUUM Geometry Optimization" + ) B97M_rV_def2_TZVP_VACUUM_Single_Point = "B97M-rV/def2-TZVP/VACUUM Single Point" - B97M_rV_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "B97M-rV/def2-TZVP/VACUUM Transition State Geometry Optimization" + B97M_rV_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "B97M-rV/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) B97M_rV_def2_TZVP_VACUUM_Unknown = "B97M-rV/def2-TZVP/VACUUM Unknown" B97_D3_6_31g_d_PCM_Force = "B97-D3/6-31g*/PCM Force" B97_D3_6_31g_d_PCM_Frequency_Analysis = "B97-D3/6-31g*/PCM Frequency Analysis" - B97_D3_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/6-31g*/PCM Frequency Flattening Geometry Optimization" - B97_D3_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D3_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) + B97_D3_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "B97-D3/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + ) B97_D3_6_31g_d_PCM_Geometry_Optimization = "B97-D3/6-31g*/PCM Geometry Optimization" B97_D3_6_31g_d_PCM_Single_Point = "B97-D3/6-31g*/PCM Single Point" - B97_D3_6_31g_d_PCM_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/PCM Transition State Geometry Optimization" + B97_D3_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "B97-D3/6-31g*/PCM Transition State Geometry Optimization" + ) B97_D3_6_31g_d_PCM_Unknown = "B97-D3/6-31g*/PCM Unknown" B97_D3_6_31g_d_SMD_Force = "B97-D3/6-31g*/SMD Force" B97_D3_6_31g_d_SMD_Frequency_Analysis = "B97-D3/6-31g*/SMD Frequency Analysis" - B97_D3_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/6-31g*/SMD Frequency Flattening Geometry Optimization" - B97_D3_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D3_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) + B97_D3_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "B97-D3/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + ) B97_D3_6_31g_d_SMD_Geometry_Optimization = "B97-D3/6-31g*/SMD Geometry Optimization" B97_D3_6_31g_d_SMD_Single_Point = "B97-D3/6-31g*/SMD Single Point" - B97_D3_6_31g_d_SMD_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/SMD Transition State Geometry Optimization" + B97_D3_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "B97-D3/6-31g*/SMD Transition State Geometry Optimization" + ) B97_D3_6_31g_d_SMD_Unknown = "B97-D3/6-31g*/SMD Unknown" B97_D3_6_31g_d_VACUUM_Force = "B97-D3/6-31g*/VACUUM Force" B97_D3_6_31g_d_VACUUM_Frequency_Analysis = "B97-D3/6-31g*/VACUUM Frequency Analysis" - B97_D3_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D3_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_6_31g_d_VACUUM_Geometry_Optimization = "B97-D3/6-31g*/VACUUM Geometry Optimization" + B97_D3_6_31g_d_VACUUM_Geometry_Optimization = ( + "B97-D3/6-31g*/VACUUM Geometry Optimization" + ) B97_D3_6_31g_d_VACUUM_Single_Point = "B97-D3/6-31g*/VACUUM Single Point" - B97_D3_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/6-31g*/VACUUM Transition State Geometry Optimization" + B97_D3_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D3/6-31g*/VACUUM Transition State Geometry Optimization" + ) B97_D3_6_31g_d_VACUUM_Unknown = "B97-D3/6-31g*/VACUUM Unknown" B97_D3_def2_QZVPD_PCM_Force = "B97-D3/def2-QZVPD/PCM Force" - B97_D3_def2_QZVPD_PCM_Frequency_Analysis = "B97-D3/def2-QZVPD/PCM Frequency Analysis" - B97_D3_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPD_PCM_Frequency_Analysis = ( + "B97-D3/def2-QZVPD/PCM Frequency Analysis" + ) + B97_D3_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPD_PCM_Geometry_Optimization = "B97-D3/def2-QZVPD/PCM Geometry Optimization" + B97_D3_def2_QZVPD_PCM_Geometry_Optimization = ( + "B97-D3/def2-QZVPD/PCM Geometry Optimization" + ) B97_D3_def2_QZVPD_PCM_Single_Point = "B97-D3/def2-QZVPD/PCM Single Point" - B97_D3_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/PCM Transition State Geometry Optimization" + B97_D3_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-QZVPD/PCM Transition State Geometry Optimization" + ) B97_D3_def2_QZVPD_PCM_Unknown = "B97-D3/def2-QZVPD/PCM Unknown" B97_D3_def2_QZVPD_SMD_Force = "B97-D3/def2-QZVPD/SMD Force" - B97_D3_def2_QZVPD_SMD_Frequency_Analysis = "B97-D3/def2-QZVPD/SMD Frequency Analysis" - B97_D3_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPD_SMD_Frequency_Analysis = ( + "B97-D3/def2-QZVPD/SMD Frequency Analysis" + ) + B97_D3_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) B97_D3_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPD_SMD_Geometry_Optimization = "B97-D3/def2-QZVPD/SMD Geometry Optimization" + B97_D3_def2_QZVPD_SMD_Geometry_Optimization = ( + "B97-D3/def2-QZVPD/SMD Geometry Optimization" + ) B97_D3_def2_QZVPD_SMD_Single_Point = "B97-D3/def2-QZVPD/SMD Single Point" - B97_D3_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/SMD Transition State Geometry Optimization" + B97_D3_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-QZVPD/SMD Transition State Geometry Optimization" + ) B97_D3_def2_QZVPD_SMD_Unknown = "B97-D3/def2-QZVPD/SMD Unknown" B97_D3_def2_QZVPD_VACUUM_Force = "B97-D3/def2-QZVPD/VACUUM Force" - B97_D3_def2_QZVPD_VACUUM_Frequency_Analysis = "B97-D3/def2-QZVPD/VACUUM Frequency Analysis" - B97_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "B97-D3/def2-QZVPD/VACUUM Frequency Analysis" + ) + B97_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPD_VACUUM_Geometry_Optimization = "B97-D3/def2-QZVPD/VACUUM Geometry Optimization" + B97_D3_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "B97-D3/def2-QZVPD/VACUUM Geometry Optimization" + ) B97_D3_def2_QZVPD_VACUUM_Single_Point = "B97-D3/def2-QZVPD/VACUUM Single Point" - B97_D3_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPD/VACUUM Transition State Geometry Optimization" + B97_D3_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) B97_D3_def2_QZVPD_VACUUM_Unknown = "B97-D3/def2-QZVPD/VACUUM Unknown" B97_D3_def2_QZVPPD_PCM_Force = "B97-D3/def2-QZVPPD/PCM Force" - B97_D3_def2_QZVPPD_PCM_Frequency_Analysis = "B97-D3/def2-QZVPPD/PCM Frequency Analysis" - B97_D3_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPPD_PCM_Frequency_Analysis = ( + "B97-D3/def2-QZVPPD/PCM Frequency Analysis" + ) + B97_D3_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPPD_PCM_Geometry_Optimization = "B97-D3/def2-QZVPPD/PCM Geometry Optimization" + B97_D3_def2_QZVPPD_PCM_Geometry_Optimization = ( + "B97-D3/def2-QZVPPD/PCM Geometry Optimization" + ) B97_D3_def2_QZVPPD_PCM_Single_Point = "B97-D3/def2-QZVPPD/PCM Single Point" - B97_D3_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/PCM Transition State Geometry Optimization" + B97_D3_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) B97_D3_def2_QZVPPD_PCM_Unknown = "B97-D3/def2-QZVPPD/PCM Unknown" B97_D3_def2_QZVPPD_SMD_Force = "B97-D3/def2-QZVPPD/SMD Force" - B97_D3_def2_QZVPPD_SMD_Frequency_Analysis = "B97-D3/def2-QZVPPD/SMD Frequency Analysis" - B97_D3_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPPD_SMD_Frequency_Analysis = ( + "B97-D3/def2-QZVPPD/SMD Frequency Analysis" + ) + B97_D3_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) B97_D3_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPPD_SMD_Geometry_Optimization = "B97-D3/def2-QZVPPD/SMD Geometry Optimization" + B97_D3_def2_QZVPPD_SMD_Geometry_Optimization = ( + "B97-D3/def2-QZVPPD/SMD Geometry Optimization" + ) B97_D3_def2_QZVPPD_SMD_Single_Point = "B97-D3/def2-QZVPPD/SMD Single Point" - B97_D3_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/SMD Transition State Geometry Optimization" + B97_D3_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) B97_D3_def2_QZVPPD_SMD_Unknown = "B97-D3/def2-QZVPPD/SMD Unknown" B97_D3_def2_QZVPPD_VACUUM_Force = "B97-D3/def2-QZVPPD/VACUUM Force" - B97_D3_def2_QZVPPD_VACUUM_Frequency_Analysis = "B97-D3/def2-QZVPPD/VACUUM Frequency Analysis" - B97_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "B97-D3/def2-QZVPPD/VACUUM Frequency Analysis" + ) + B97_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_QZVPPD_VACUUM_Geometry_Optimization = "B97-D3/def2-QZVPPD/VACUUM Geometry Optimization" + B97_D3_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "B97-D3/def2-QZVPPD/VACUUM Geometry Optimization" + ) B97_D3_def2_QZVPPD_VACUUM_Single_Point = "B97-D3/def2-QZVPPD/VACUUM Single Point" - B97_D3_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + B97_D3_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) B97_D3_def2_QZVPPD_VACUUM_Unknown = "B97-D3/def2-QZVPPD/VACUUM Unknown" B97_D3_def2_SVPD_PCM_Force = "B97-D3/def2-SVPD/PCM Force" B97_D3_def2_SVPD_PCM_Frequency_Analysis = "B97-D3/def2-SVPD/PCM Frequency Analysis" - B97_D3_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_SVPD_PCM_Geometry_Optimization = "B97-D3/def2-SVPD/PCM Geometry Optimization" + B97_D3_def2_SVPD_PCM_Geometry_Optimization = ( + "B97-D3/def2-SVPD/PCM Geometry Optimization" + ) B97_D3_def2_SVPD_PCM_Single_Point = "B97-D3/def2-SVPD/PCM Single Point" - B97_D3_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/PCM Transition State Geometry Optimization" + B97_D3_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-SVPD/PCM Transition State Geometry Optimization" + ) B97_D3_def2_SVPD_PCM_Unknown = "B97-D3/def2-SVPD/PCM Unknown" B97_D3_def2_SVPD_SMD_Force = "B97-D3/def2-SVPD/SMD Force" B97_D3_def2_SVPD_SMD_Frequency_Analysis = "B97-D3/def2-SVPD/SMD Frequency Analysis" - B97_D3_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) B97_D3_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_SVPD_SMD_Geometry_Optimization = "B97-D3/def2-SVPD/SMD Geometry Optimization" + B97_D3_def2_SVPD_SMD_Geometry_Optimization = ( + "B97-D3/def2-SVPD/SMD Geometry Optimization" + ) B97_D3_def2_SVPD_SMD_Single_Point = "B97-D3/def2-SVPD/SMD Single Point" - B97_D3_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/SMD Transition State Geometry Optimization" + B97_D3_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-SVPD/SMD Transition State Geometry Optimization" + ) B97_D3_def2_SVPD_SMD_Unknown = "B97-D3/def2-SVPD/SMD Unknown" B97_D3_def2_SVPD_VACUUM_Force = "B97-D3/def2-SVPD/VACUUM Force" - B97_D3_def2_SVPD_VACUUM_Frequency_Analysis = "B97-D3/def2-SVPD/VACUUM Frequency Analysis" - B97_D3_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_SVPD_VACUUM_Frequency_Analysis = ( + "B97-D3/def2-SVPD/VACUUM Frequency Analysis" + ) + B97_D3_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_SVPD_VACUUM_Geometry_Optimization = "B97-D3/def2-SVPD/VACUUM Geometry Optimization" + B97_D3_def2_SVPD_VACUUM_Geometry_Optimization = ( + "B97-D3/def2-SVPD/VACUUM Geometry Optimization" + ) B97_D3_def2_SVPD_VACUUM_Single_Point = "B97-D3/def2-SVPD/VACUUM Single Point" - B97_D3_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-SVPD/VACUUM Transition State Geometry Optimization" + B97_D3_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) B97_D3_def2_SVPD_VACUUM_Unknown = "B97-D3/def2-SVPD/VACUUM Unknown" B97_D3_def2_TZVPD_PCM_Force = "B97-D3/def2-TZVPD/PCM Force" - B97_D3_def2_TZVPD_PCM_Frequency_Analysis = "B97-D3/def2-TZVPD/PCM Frequency Analysis" - B97_D3_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPD_PCM_Frequency_Analysis = ( + "B97-D3/def2-TZVPD/PCM Frequency Analysis" + ) + B97_D3_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPD_PCM_Geometry_Optimization = "B97-D3/def2-TZVPD/PCM Geometry Optimization" + B97_D3_def2_TZVPD_PCM_Geometry_Optimization = ( + "B97-D3/def2-TZVPD/PCM Geometry Optimization" + ) B97_D3_def2_TZVPD_PCM_Single_Point = "B97-D3/def2-TZVPD/PCM Single Point" - B97_D3_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/PCM Transition State Geometry Optimization" + B97_D3_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVPD/PCM Transition State Geometry Optimization" + ) B97_D3_def2_TZVPD_PCM_Unknown = "B97-D3/def2-TZVPD/PCM Unknown" B97_D3_def2_TZVPD_SMD_Force = "B97-D3/def2-TZVPD/SMD Force" - B97_D3_def2_TZVPD_SMD_Frequency_Analysis = "B97-D3/def2-TZVPD/SMD Frequency Analysis" - B97_D3_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPD_SMD_Frequency_Analysis = ( + "B97-D3/def2-TZVPD/SMD Frequency Analysis" + ) + B97_D3_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPD_SMD_Geometry_Optimization = "B97-D3/def2-TZVPD/SMD Geometry Optimization" + B97_D3_def2_TZVPD_SMD_Geometry_Optimization = ( + "B97-D3/def2-TZVPD/SMD Geometry Optimization" + ) B97_D3_def2_TZVPD_SMD_Single_Point = "B97-D3/def2-TZVPD/SMD Single Point" - B97_D3_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/SMD Transition State Geometry Optimization" + B97_D3_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVPD/SMD Transition State Geometry Optimization" + ) B97_D3_def2_TZVPD_SMD_Unknown = "B97-D3/def2-TZVPD/SMD Unknown" B97_D3_def2_TZVPD_VACUUM_Force = "B97-D3/def2-TZVPD/VACUUM Force" - B97_D3_def2_TZVPD_VACUUM_Frequency_Analysis = "B97-D3/def2-TZVPD/VACUUM Frequency Analysis" - B97_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "B97-D3/def2-TZVPD/VACUUM Frequency Analysis" + ) + B97_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPD_VACUUM_Geometry_Optimization = "B97-D3/def2-TZVPD/VACUUM Geometry Optimization" + B97_D3_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "B97-D3/def2-TZVPD/VACUUM Geometry Optimization" + ) B97_D3_def2_TZVPD_VACUUM_Single_Point = "B97-D3/def2-TZVPD/VACUUM Single Point" - B97_D3_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPD/VACUUM Transition State Geometry Optimization" + B97_D3_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) B97_D3_def2_TZVPD_VACUUM_Unknown = "B97-D3/def2-TZVPD/VACUUM Unknown" B97_D3_def2_TZVPPD_PCM_Force = "B97-D3/def2-TZVPPD/PCM Force" - B97_D3_def2_TZVPPD_PCM_Frequency_Analysis = "B97-D3/def2-TZVPPD/PCM Frequency Analysis" - B97_D3_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPPD_PCM_Frequency_Analysis = ( + "B97-D3/def2-TZVPPD/PCM Frequency Analysis" + ) + B97_D3_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPPD_PCM_Geometry_Optimization = "B97-D3/def2-TZVPPD/PCM Geometry Optimization" + B97_D3_def2_TZVPPD_PCM_Geometry_Optimization = ( + "B97-D3/def2-TZVPPD/PCM Geometry Optimization" + ) B97_D3_def2_TZVPPD_PCM_Single_Point = "B97-D3/def2-TZVPPD/PCM Single Point" - B97_D3_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/PCM Transition State Geometry Optimization" + B97_D3_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) B97_D3_def2_TZVPPD_PCM_Unknown = "B97-D3/def2-TZVPPD/PCM Unknown" B97_D3_def2_TZVPPD_SMD_Force = "B97-D3/def2-TZVPPD/SMD Force" - B97_D3_def2_TZVPPD_SMD_Frequency_Analysis = "B97-D3/def2-TZVPPD/SMD Frequency Analysis" - B97_D3_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPPD_SMD_Frequency_Analysis = ( + "B97-D3/def2-TZVPPD/SMD Frequency Analysis" + ) + B97_D3_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPPD_SMD_Geometry_Optimization = "B97-D3/def2-TZVPPD/SMD Geometry Optimization" + B97_D3_def2_TZVPPD_SMD_Geometry_Optimization = ( + "B97-D3/def2-TZVPPD/SMD Geometry Optimization" + ) B97_D3_def2_TZVPPD_SMD_Single_Point = "B97-D3/def2-TZVPPD/SMD Single Point" - B97_D3_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/SMD Transition State Geometry Optimization" + B97_D3_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) B97_D3_def2_TZVPPD_SMD_Unknown = "B97-D3/def2-TZVPPD/SMD Unknown" B97_D3_def2_TZVPPD_VACUUM_Force = "B97-D3/def2-TZVPPD/VACUUM Force" - B97_D3_def2_TZVPPD_VACUUM_Frequency_Analysis = "B97-D3/def2-TZVPPD/VACUUM Frequency Analysis" - B97_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "B97-D3/def2-TZVPPD/VACUUM Frequency Analysis" + ) + B97_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPPD_VACUUM_Geometry_Optimization = "B97-D3/def2-TZVPPD/VACUUM Geometry Optimization" + B97_D3_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "B97-D3/def2-TZVPPD/VACUUM Geometry Optimization" + ) B97_D3_def2_TZVPPD_VACUUM_Single_Point = "B97-D3/def2-TZVPPD/VACUUM Single Point" - B97_D3_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + B97_D3_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) B97_D3_def2_TZVPPD_VACUUM_Unknown = "B97-D3/def2-TZVPPD/VACUUM Unknown" B97_D3_def2_TZVPP_PCM_Force = "B97-D3/def2-TZVPP/PCM Force" - B97_D3_def2_TZVPP_PCM_Frequency_Analysis = "B97-D3/def2-TZVPP/PCM Frequency Analysis" - B97_D3_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPP_PCM_Frequency_Analysis = ( + "B97-D3/def2-TZVPP/PCM Frequency Analysis" + ) + B97_D3_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPP_PCM_Geometry_Optimization = "B97-D3/def2-TZVPP/PCM Geometry Optimization" + B97_D3_def2_TZVPP_PCM_Geometry_Optimization = ( + "B97-D3/def2-TZVPP/PCM Geometry Optimization" + ) B97_D3_def2_TZVPP_PCM_Single_Point = "B97-D3/def2-TZVPP/PCM Single Point" - B97_D3_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/PCM Transition State Geometry Optimization" + B97_D3_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVPP/PCM Transition State Geometry Optimization" + ) B97_D3_def2_TZVPP_PCM_Unknown = "B97-D3/def2-TZVPP/PCM Unknown" B97_D3_def2_TZVPP_SMD_Force = "B97-D3/def2-TZVPP/SMD Force" - B97_D3_def2_TZVPP_SMD_Frequency_Analysis = "B97-D3/def2-TZVPP/SMD Frequency Analysis" - B97_D3_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPP_SMD_Frequency_Analysis = ( + "B97-D3/def2-TZVPP/SMD Frequency Analysis" + ) + B97_D3_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPP_SMD_Geometry_Optimization = "B97-D3/def2-TZVPP/SMD Geometry Optimization" + B97_D3_def2_TZVPP_SMD_Geometry_Optimization = ( + "B97-D3/def2-TZVPP/SMD Geometry Optimization" + ) B97_D3_def2_TZVPP_SMD_Single_Point = "B97-D3/def2-TZVPP/SMD Single Point" - B97_D3_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/SMD Transition State Geometry Optimization" + B97_D3_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVPP/SMD Transition State Geometry Optimization" + ) B97_D3_def2_TZVPP_SMD_Unknown = "B97-D3/def2-TZVPP/SMD Unknown" B97_D3_def2_TZVPP_VACUUM_Force = "B97-D3/def2-TZVPP/VACUUM Force" - B97_D3_def2_TZVPP_VACUUM_Frequency_Analysis = "B97-D3/def2-TZVPP/VACUUM Frequency Analysis" - B97_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "B97-D3/def2-TZVPP/VACUUM Frequency Analysis" + ) + B97_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVPP_VACUUM_Geometry_Optimization = "B97-D3/def2-TZVPP/VACUUM Geometry Optimization" + B97_D3_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "B97-D3/def2-TZVPP/VACUUM Geometry Optimization" + ) B97_D3_def2_TZVPP_VACUUM_Single_Point = "B97-D3/def2-TZVPP/VACUUM Single Point" - B97_D3_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVPP/VACUUM Transition State Geometry Optimization" + B97_D3_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) B97_D3_def2_TZVPP_VACUUM_Unknown = "B97-D3/def2-TZVPP/VACUUM Unknown" B97_D3_def2_TZVP_PCM_Force = "B97-D3/def2-TZVP/PCM Force" B97_D3_def2_TZVP_PCM_Frequency_Analysis = "B97-D3/def2-TZVP/PCM Frequency Analysis" - B97_D3_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVP_PCM_Geometry_Optimization = "B97-D3/def2-TZVP/PCM Geometry Optimization" + B97_D3_def2_TZVP_PCM_Geometry_Optimization = ( + "B97-D3/def2-TZVP/PCM Geometry Optimization" + ) B97_D3_def2_TZVP_PCM_Single_Point = "B97-D3/def2-TZVP/PCM Single Point" - B97_D3_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/PCM Transition State Geometry Optimization" + B97_D3_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVP/PCM Transition State Geometry Optimization" + ) B97_D3_def2_TZVP_PCM_Unknown = "B97-D3/def2-TZVP/PCM Unknown" B97_D3_def2_TZVP_SMD_Force = "B97-D3/def2-TZVP/SMD Force" B97_D3_def2_TZVP_SMD_Frequency_Analysis = "B97-D3/def2-TZVP/SMD Frequency Analysis" - B97_D3_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVP_SMD_Geometry_Optimization = "B97-D3/def2-TZVP/SMD Geometry Optimization" + B97_D3_def2_TZVP_SMD_Geometry_Optimization = ( + "B97-D3/def2-TZVP/SMD Geometry Optimization" + ) B97_D3_def2_TZVP_SMD_Single_Point = "B97-D3/def2-TZVP/SMD Single Point" - B97_D3_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/SMD Transition State Geometry Optimization" + B97_D3_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVP/SMD Transition State Geometry Optimization" + ) B97_D3_def2_TZVP_SMD_Unknown = "B97-D3/def2-TZVP/SMD Unknown" B97_D3_def2_TZVP_VACUUM_Force = "B97-D3/def2-TZVP/VACUUM Force" - B97_D3_def2_TZVP_VACUUM_Frequency_Analysis = "B97-D3/def2-TZVP/VACUUM Frequency Analysis" - B97_D3_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D3/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + B97_D3_def2_TZVP_VACUUM_Frequency_Analysis = ( + "B97-D3/def2-TZVP/VACUUM Frequency Analysis" + ) + B97_D3_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D3/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D3_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D3_def2_TZVP_VACUUM_Geometry_Optimization = "B97-D3/def2-TZVP/VACUUM Geometry Optimization" + B97_D3_def2_TZVP_VACUUM_Geometry_Optimization = ( + "B97-D3/def2-TZVP/VACUUM Geometry Optimization" + ) B97_D3_def2_TZVP_VACUUM_Single_Point = "B97-D3/def2-TZVP/VACUUM Single Point" - B97_D3_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "B97-D3/def2-TZVP/VACUUM Transition State Geometry Optimization" + B97_D3_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D3/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) B97_D3_def2_TZVP_VACUUM_Unknown = "B97-D3/def2-TZVP/VACUUM Unknown" B97_D_6_31g_d_PCM_Force = "B97-D/6-31g*/PCM Force" B97_D_6_31g_d_PCM_Frequency_Analysis = "B97-D/6-31g*/PCM Frequency Analysis" - B97_D_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/6-31g*/PCM Frequency Flattening Geometry Optimization" - B97_D_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + B97_D_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) + B97_D_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "B97-D/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + ) B97_D_6_31g_d_PCM_Geometry_Optimization = "B97-D/6-31g*/PCM Geometry Optimization" B97_D_6_31g_d_PCM_Single_Point = "B97-D/6-31g*/PCM Single Point" - B97_D_6_31g_d_PCM_Transition_State_Geometry_Optimization = "B97-D/6-31g*/PCM Transition State Geometry Optimization" + B97_D_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "B97-D/6-31g*/PCM Transition State Geometry Optimization" + ) B97_D_6_31g_d_PCM_Unknown = "B97-D/6-31g*/PCM Unknown" B97_D_6_31g_d_SMD_Force = "B97-D/6-31g*/SMD Force" B97_D_6_31g_d_SMD_Frequency_Analysis = "B97-D/6-31g*/SMD Frequency Analysis" - B97_D_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/6-31g*/SMD Frequency Flattening Geometry Optimization" - B97_D_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + B97_D_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) + B97_D_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "B97-D/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + ) B97_D_6_31g_d_SMD_Geometry_Optimization = "B97-D/6-31g*/SMD Geometry Optimization" B97_D_6_31g_d_SMD_Single_Point = "B97-D/6-31g*/SMD Single Point" - B97_D_6_31g_d_SMD_Transition_State_Geometry_Optimization = "B97-D/6-31g*/SMD Transition State Geometry Optimization" + B97_D_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "B97-D/6-31g*/SMD Transition State Geometry Optimization" + ) B97_D_6_31g_d_SMD_Unknown = "B97-D/6-31g*/SMD Unknown" B97_D_6_31g_d_VACUUM_Force = "B97-D/6-31g*/VACUUM Force" B97_D_6_31g_d_VACUUM_Frequency_Analysis = "B97-D/6-31g*/VACUUM Frequency Analysis" - B97_D_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + B97_D_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_6_31g_d_VACUUM_Geometry_Optimization = "B97-D/6-31g*/VACUUM Geometry Optimization" + B97_D_6_31g_d_VACUUM_Geometry_Optimization = ( + "B97-D/6-31g*/VACUUM Geometry Optimization" + ) B97_D_6_31g_d_VACUUM_Single_Point = "B97-D/6-31g*/VACUUM Single Point" - B97_D_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "B97-D/6-31g*/VACUUM Transition State Geometry Optimization" + B97_D_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D/6-31g*/VACUUM Transition State Geometry Optimization" + ) B97_D_6_31g_d_VACUUM_Unknown = "B97-D/6-31g*/VACUUM Unknown" B97_D_def2_QZVPD_PCM_Force = "B97-D/def2-QZVPD/PCM Force" B97_D_def2_QZVPD_PCM_Frequency_Analysis = "B97-D/def2-QZVPD/PCM Frequency Analysis" - B97_D_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) B97_D_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPD_PCM_Geometry_Optimization = "B97-D/def2-QZVPD/PCM Geometry Optimization" + B97_D_def2_QZVPD_PCM_Geometry_Optimization = ( + "B97-D/def2-QZVPD/PCM Geometry Optimization" + ) B97_D_def2_QZVPD_PCM_Single_Point = "B97-D/def2-QZVPD/PCM Single Point" - B97_D_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/PCM Transition State Geometry Optimization" + B97_D_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-QZVPD/PCM Transition State Geometry Optimization" + ) B97_D_def2_QZVPD_PCM_Unknown = "B97-D/def2-QZVPD/PCM Unknown" B97_D_def2_QZVPD_SMD_Force = "B97-D/def2-QZVPD/SMD Force" B97_D_def2_QZVPD_SMD_Frequency_Analysis = "B97-D/def2-QZVPD/SMD Frequency Analysis" - B97_D_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) B97_D_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPD_SMD_Geometry_Optimization = "B97-D/def2-QZVPD/SMD Geometry Optimization" + B97_D_def2_QZVPD_SMD_Geometry_Optimization = ( + "B97-D/def2-QZVPD/SMD Geometry Optimization" + ) B97_D_def2_QZVPD_SMD_Single_Point = "B97-D/def2-QZVPD/SMD Single Point" - B97_D_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/SMD Transition State Geometry Optimization" + B97_D_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97-D/def2-QZVPD/SMD Transition State Geometry Optimization" + ) B97_D_def2_QZVPD_SMD_Unknown = "B97-D/def2-QZVPD/SMD Unknown" B97_D_def2_QZVPD_VACUUM_Force = "B97-D/def2-QZVPD/VACUUM Force" - B97_D_def2_QZVPD_VACUUM_Frequency_Analysis = "B97-D/def2-QZVPD/VACUUM Frequency Analysis" - B97_D_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "B97-D/def2-QZVPD/VACUUM Frequency Analysis" + ) + B97_D_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPD_VACUUM_Geometry_Optimization = "B97-D/def2-QZVPD/VACUUM Geometry Optimization" + B97_D_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "B97-D/def2-QZVPD/VACUUM Geometry Optimization" + ) B97_D_def2_QZVPD_VACUUM_Single_Point = "B97-D/def2-QZVPD/VACUUM Single Point" - B97_D_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPD/VACUUM Transition State Geometry Optimization" + B97_D_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) B97_D_def2_QZVPD_VACUUM_Unknown = "B97-D/def2-QZVPD/VACUUM Unknown" B97_D_def2_QZVPPD_PCM_Force = "B97-D/def2-QZVPPD/PCM Force" - B97_D_def2_QZVPPD_PCM_Frequency_Analysis = "B97-D/def2-QZVPPD/PCM Frequency Analysis" - B97_D_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPPD_PCM_Frequency_Analysis = ( + "B97-D/def2-QZVPPD/PCM Frequency Analysis" + ) + B97_D_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) B97_D_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPPD_PCM_Geometry_Optimization = "B97-D/def2-QZVPPD/PCM Geometry Optimization" + B97_D_def2_QZVPPD_PCM_Geometry_Optimization = ( + "B97-D/def2-QZVPPD/PCM Geometry Optimization" + ) B97_D_def2_QZVPPD_PCM_Single_Point = "B97-D/def2-QZVPPD/PCM Single Point" - B97_D_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/PCM Transition State Geometry Optimization" + B97_D_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) B97_D_def2_QZVPPD_PCM_Unknown = "B97-D/def2-QZVPPD/PCM Unknown" B97_D_def2_QZVPPD_SMD_Force = "B97-D/def2-QZVPPD/SMD Force" - B97_D_def2_QZVPPD_SMD_Frequency_Analysis = "B97-D/def2-QZVPPD/SMD Frequency Analysis" - B97_D_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPPD_SMD_Frequency_Analysis = ( + "B97-D/def2-QZVPPD/SMD Frequency Analysis" + ) + B97_D_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) B97_D_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPPD_SMD_Geometry_Optimization = "B97-D/def2-QZVPPD/SMD Geometry Optimization" + B97_D_def2_QZVPPD_SMD_Geometry_Optimization = ( + "B97-D/def2-QZVPPD/SMD Geometry Optimization" + ) B97_D_def2_QZVPPD_SMD_Single_Point = "B97-D/def2-QZVPPD/SMD Single Point" - B97_D_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/SMD Transition State Geometry Optimization" + B97_D_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "B97-D/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) B97_D_def2_QZVPPD_SMD_Unknown = "B97-D/def2-QZVPPD/SMD Unknown" B97_D_def2_QZVPPD_VACUUM_Force = "B97-D/def2-QZVPPD/VACUUM Force" - B97_D_def2_QZVPPD_VACUUM_Frequency_Analysis = "B97-D/def2-QZVPPD/VACUUM Frequency Analysis" - B97_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "B97-D/def2-QZVPPD/VACUUM Frequency Analysis" + ) + B97_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_QZVPPD_VACUUM_Geometry_Optimization = "B97-D/def2-QZVPPD/VACUUM Geometry Optimization" + B97_D_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "B97-D/def2-QZVPPD/VACUUM Geometry Optimization" + ) B97_D_def2_QZVPPD_VACUUM_Single_Point = "B97-D/def2-QZVPPD/VACUUM Single Point" - B97_D_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + B97_D_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) B97_D_def2_QZVPPD_VACUUM_Unknown = "B97-D/def2-QZVPPD/VACUUM Unknown" B97_D_def2_SVPD_PCM_Force = "B97-D/def2-SVPD/PCM Force" B97_D_def2_SVPD_PCM_Frequency_Analysis = "B97-D/def2-SVPD/PCM Frequency Analysis" - B97_D_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) B97_D_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_SVPD_PCM_Geometry_Optimization = "B97-D/def2-SVPD/PCM Geometry Optimization" + B97_D_def2_SVPD_PCM_Geometry_Optimization = ( + "B97-D/def2-SVPD/PCM Geometry Optimization" + ) B97_D_def2_SVPD_PCM_Single_Point = "B97-D/def2-SVPD/PCM Single Point" - B97_D_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/PCM Transition State Geometry Optimization" + B97_D_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-SVPD/PCM Transition State Geometry Optimization" + ) B97_D_def2_SVPD_PCM_Unknown = "B97-D/def2-SVPD/PCM Unknown" B97_D_def2_SVPD_SMD_Force = "B97-D/def2-SVPD/SMD Force" B97_D_def2_SVPD_SMD_Frequency_Analysis = "B97-D/def2-SVPD/SMD Frequency Analysis" - B97_D_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) B97_D_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_SVPD_SMD_Geometry_Optimization = "B97-D/def2-SVPD/SMD Geometry Optimization" + B97_D_def2_SVPD_SMD_Geometry_Optimization = ( + "B97-D/def2-SVPD/SMD Geometry Optimization" + ) B97_D_def2_SVPD_SMD_Single_Point = "B97-D/def2-SVPD/SMD Single Point" - B97_D_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/SMD Transition State Geometry Optimization" + B97_D_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97-D/def2-SVPD/SMD Transition State Geometry Optimization" + ) B97_D_def2_SVPD_SMD_Unknown = "B97-D/def2-SVPD/SMD Unknown" B97_D_def2_SVPD_VACUUM_Force = "B97-D/def2-SVPD/VACUUM Force" - B97_D_def2_SVPD_VACUUM_Frequency_Analysis = "B97-D/def2-SVPD/VACUUM Frequency Analysis" - B97_D_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_SVPD_VACUUM_Frequency_Analysis = ( + "B97-D/def2-SVPD/VACUUM Frequency Analysis" + ) + B97_D_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_SVPD_VACUUM_Geometry_Optimization = "B97-D/def2-SVPD/VACUUM Geometry Optimization" + B97_D_def2_SVPD_VACUUM_Geometry_Optimization = ( + "B97-D/def2-SVPD/VACUUM Geometry Optimization" + ) B97_D_def2_SVPD_VACUUM_Single_Point = "B97-D/def2-SVPD/VACUUM Single Point" - B97_D_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-SVPD/VACUUM Transition State Geometry Optimization" + B97_D_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) B97_D_def2_SVPD_VACUUM_Unknown = "B97-D/def2-SVPD/VACUUM Unknown" B97_D_def2_TZVPD_PCM_Force = "B97-D/def2-TZVPD/PCM Force" B97_D_def2_TZVPD_PCM_Frequency_Analysis = "B97-D/def2-TZVPD/PCM Frequency Analysis" - B97_D_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPD_PCM_Geometry_Optimization = "B97-D/def2-TZVPD/PCM Geometry Optimization" + B97_D_def2_TZVPD_PCM_Geometry_Optimization = ( + "B97-D/def2-TZVPD/PCM Geometry Optimization" + ) B97_D_def2_TZVPD_PCM_Single_Point = "B97-D/def2-TZVPD/PCM Single Point" - B97_D_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/PCM Transition State Geometry Optimization" + B97_D_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVPD/PCM Transition State Geometry Optimization" + ) B97_D_def2_TZVPD_PCM_Unknown = "B97-D/def2-TZVPD/PCM Unknown" B97_D_def2_TZVPD_SMD_Force = "B97-D/def2-TZVPD/SMD Force" B97_D_def2_TZVPD_SMD_Frequency_Analysis = "B97-D/def2-TZVPD/SMD Frequency Analysis" - B97_D_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPD_SMD_Geometry_Optimization = "B97-D/def2-TZVPD/SMD Geometry Optimization" + B97_D_def2_TZVPD_SMD_Geometry_Optimization = ( + "B97-D/def2-TZVPD/SMD Geometry Optimization" + ) B97_D_def2_TZVPD_SMD_Single_Point = "B97-D/def2-TZVPD/SMD Single Point" - B97_D_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/SMD Transition State Geometry Optimization" + B97_D_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVPD/SMD Transition State Geometry Optimization" + ) B97_D_def2_TZVPD_SMD_Unknown = "B97-D/def2-TZVPD/SMD Unknown" B97_D_def2_TZVPD_VACUUM_Force = "B97-D/def2-TZVPD/VACUUM Force" - B97_D_def2_TZVPD_VACUUM_Frequency_Analysis = "B97-D/def2-TZVPD/VACUUM Frequency Analysis" - B97_D_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "B97-D/def2-TZVPD/VACUUM Frequency Analysis" + ) + B97_D_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPD_VACUUM_Geometry_Optimization = "B97-D/def2-TZVPD/VACUUM Geometry Optimization" + B97_D_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "B97-D/def2-TZVPD/VACUUM Geometry Optimization" + ) B97_D_def2_TZVPD_VACUUM_Single_Point = "B97-D/def2-TZVPD/VACUUM Single Point" - B97_D_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPD/VACUUM Transition State Geometry Optimization" + B97_D_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) B97_D_def2_TZVPD_VACUUM_Unknown = "B97-D/def2-TZVPD/VACUUM Unknown" B97_D_def2_TZVPPD_PCM_Force = "B97-D/def2-TZVPPD/PCM Force" - B97_D_def2_TZVPPD_PCM_Frequency_Analysis = "B97-D/def2-TZVPPD/PCM Frequency Analysis" - B97_D_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPPD_PCM_Frequency_Analysis = ( + "B97-D/def2-TZVPPD/PCM Frequency Analysis" + ) + B97_D_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPPD_PCM_Geometry_Optimization = "B97-D/def2-TZVPPD/PCM Geometry Optimization" + B97_D_def2_TZVPPD_PCM_Geometry_Optimization = ( + "B97-D/def2-TZVPPD/PCM Geometry Optimization" + ) B97_D_def2_TZVPPD_PCM_Single_Point = "B97-D/def2-TZVPPD/PCM Single Point" - B97_D_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/PCM Transition State Geometry Optimization" + B97_D_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) B97_D_def2_TZVPPD_PCM_Unknown = "B97-D/def2-TZVPPD/PCM Unknown" B97_D_def2_TZVPPD_SMD_Force = "B97-D/def2-TZVPPD/SMD Force" - B97_D_def2_TZVPPD_SMD_Frequency_Analysis = "B97-D/def2-TZVPPD/SMD Frequency Analysis" - B97_D_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPPD_SMD_Frequency_Analysis = ( + "B97-D/def2-TZVPPD/SMD Frequency Analysis" + ) + B97_D_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPPD_SMD_Geometry_Optimization = "B97-D/def2-TZVPPD/SMD Geometry Optimization" + B97_D_def2_TZVPPD_SMD_Geometry_Optimization = ( + "B97-D/def2-TZVPPD/SMD Geometry Optimization" + ) B97_D_def2_TZVPPD_SMD_Single_Point = "B97-D/def2-TZVPPD/SMD Single Point" - B97_D_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/SMD Transition State Geometry Optimization" + B97_D_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) B97_D_def2_TZVPPD_SMD_Unknown = "B97-D/def2-TZVPPD/SMD Unknown" B97_D_def2_TZVPPD_VACUUM_Force = "B97-D/def2-TZVPPD/VACUUM Force" - B97_D_def2_TZVPPD_VACUUM_Frequency_Analysis = "B97-D/def2-TZVPPD/VACUUM Frequency Analysis" - B97_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "B97-D/def2-TZVPPD/VACUUM Frequency Analysis" + ) + B97_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPPD_VACUUM_Geometry_Optimization = "B97-D/def2-TZVPPD/VACUUM Geometry Optimization" + B97_D_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "B97-D/def2-TZVPPD/VACUUM Geometry Optimization" + ) B97_D_def2_TZVPPD_VACUUM_Single_Point = "B97-D/def2-TZVPPD/VACUUM Single Point" - B97_D_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + B97_D_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) B97_D_def2_TZVPPD_VACUUM_Unknown = "B97-D/def2-TZVPPD/VACUUM Unknown" B97_D_def2_TZVPP_PCM_Force = "B97-D/def2-TZVPP/PCM Force" B97_D_def2_TZVPP_PCM_Frequency_Analysis = "B97-D/def2-TZVPP/PCM Frequency Analysis" - B97_D_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPP_PCM_Geometry_Optimization = "B97-D/def2-TZVPP/PCM Geometry Optimization" + B97_D_def2_TZVPP_PCM_Geometry_Optimization = ( + "B97-D/def2-TZVPP/PCM Geometry Optimization" + ) B97_D_def2_TZVPP_PCM_Single_Point = "B97-D/def2-TZVPP/PCM Single Point" - B97_D_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/PCM Transition State Geometry Optimization" + B97_D_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVPP/PCM Transition State Geometry Optimization" + ) B97_D_def2_TZVPP_PCM_Unknown = "B97-D/def2-TZVPP/PCM Unknown" B97_D_def2_TZVPP_SMD_Force = "B97-D/def2-TZVPP/SMD Force" B97_D_def2_TZVPP_SMD_Frequency_Analysis = "B97-D/def2-TZVPP/SMD Frequency Analysis" - B97_D_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPP_SMD_Geometry_Optimization = "B97-D/def2-TZVPP/SMD Geometry Optimization" + B97_D_def2_TZVPP_SMD_Geometry_Optimization = ( + "B97-D/def2-TZVPP/SMD Geometry Optimization" + ) B97_D_def2_TZVPP_SMD_Single_Point = "B97-D/def2-TZVPP/SMD Single Point" - B97_D_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/SMD Transition State Geometry Optimization" + B97_D_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVPP/SMD Transition State Geometry Optimization" + ) B97_D_def2_TZVPP_SMD_Unknown = "B97-D/def2-TZVPP/SMD Unknown" B97_D_def2_TZVPP_VACUUM_Force = "B97-D/def2-TZVPP/VACUUM Force" - B97_D_def2_TZVPP_VACUUM_Frequency_Analysis = "B97-D/def2-TZVPP/VACUUM Frequency Analysis" - B97_D_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "B97-D/def2-TZVPP/VACUUM Frequency Analysis" + ) + B97_D_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVPP_VACUUM_Geometry_Optimization = "B97-D/def2-TZVPP/VACUUM Geometry Optimization" + B97_D_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "B97-D/def2-TZVPP/VACUUM Geometry Optimization" + ) B97_D_def2_TZVPP_VACUUM_Single_Point = "B97-D/def2-TZVPP/VACUUM Single Point" - B97_D_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVPP/VACUUM Transition State Geometry Optimization" + B97_D_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) B97_D_def2_TZVPP_VACUUM_Unknown = "B97-D/def2-TZVPP/VACUUM Unknown" B97_D_def2_TZVP_PCM_Force = "B97-D/def2-TZVP/PCM Force" B97_D_def2_TZVP_PCM_Frequency_Analysis = "B97-D/def2-TZVP/PCM Frequency Analysis" - B97_D_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVP_PCM_Geometry_Optimization = "B97-D/def2-TZVP/PCM Geometry Optimization" + B97_D_def2_TZVP_PCM_Geometry_Optimization = ( + "B97-D/def2-TZVP/PCM Geometry Optimization" + ) B97_D_def2_TZVP_PCM_Single_Point = "B97-D/def2-TZVP/PCM Single Point" - B97_D_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/PCM Transition State Geometry Optimization" + B97_D_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVP/PCM Transition State Geometry Optimization" + ) B97_D_def2_TZVP_PCM_Unknown = "B97-D/def2-TZVP/PCM Unknown" B97_D_def2_TZVP_SMD_Force = "B97-D/def2-TZVP/SMD Force" B97_D_def2_TZVP_SMD_Frequency_Analysis = "B97-D/def2-TZVP/SMD Frequency Analysis" - B97_D_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + B97_D_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVP_SMD_Geometry_Optimization = "B97-D/def2-TZVP/SMD Geometry Optimization" + B97_D_def2_TZVP_SMD_Geometry_Optimization = ( + "B97-D/def2-TZVP/SMD Geometry Optimization" + ) B97_D_def2_TZVP_SMD_Single_Point = "B97-D/def2-TZVP/SMD Single Point" - B97_D_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/SMD Transition State Geometry Optimization" + B97_D_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVP/SMD Transition State Geometry Optimization" + ) B97_D_def2_TZVP_SMD_Unknown = "B97-D/def2-TZVP/SMD Unknown" B97_D_def2_TZVP_VACUUM_Force = "B97-D/def2-TZVP/VACUUM Force" - B97_D_def2_TZVP_VACUUM_Frequency_Analysis = "B97-D/def2-TZVP/VACUUM Frequency Analysis" - B97_D_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "B97-D/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + B97_D_def2_TZVP_VACUUM_Frequency_Analysis = ( + "B97-D/def2-TZVP/VACUUM Frequency Analysis" + ) + B97_D_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "B97-D/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) B97_D_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - B97_D_def2_TZVP_VACUUM_Geometry_Optimization = "B97-D/def2-TZVP/VACUUM Geometry Optimization" + B97_D_def2_TZVP_VACUUM_Geometry_Optimization = ( + "B97-D/def2-TZVP/VACUUM Geometry Optimization" + ) B97_D_def2_TZVP_VACUUM_Single_Point = "B97-D/def2-TZVP/VACUUM Single Point" - B97_D_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "B97-D/def2-TZVP/VACUUM Transition State Geometry Optimization" + B97_D_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "B97-D/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) B97_D_def2_TZVP_VACUUM_Unknown = "B97-D/def2-TZVP/VACUUM Unknown" MN12_L_6_31g_d_PCM_Force = "MN12-L/6-31g*/PCM Force" MN12_L_6_31g_d_PCM_Frequency_Analysis = "MN12-L/6-31g*/PCM Frequency Analysis" - MN12_L_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/6-31g*/PCM Frequency Flattening Geometry Optimization" - MN12_L_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + MN12_L_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) + MN12_L_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "MN12-L/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + ) MN12_L_6_31g_d_PCM_Geometry_Optimization = "MN12-L/6-31g*/PCM Geometry Optimization" MN12_L_6_31g_d_PCM_Single_Point = "MN12-L/6-31g*/PCM Single Point" - MN12_L_6_31g_d_PCM_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/PCM Transition State Geometry Optimization" + MN12_L_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "MN12-L/6-31g*/PCM Transition State Geometry Optimization" + ) MN12_L_6_31g_d_PCM_Unknown = "MN12-L/6-31g*/PCM Unknown" MN12_L_6_31g_d_SMD_Force = "MN12-L/6-31g*/SMD Force" MN12_L_6_31g_d_SMD_Frequency_Analysis = "MN12-L/6-31g*/SMD Frequency Analysis" - MN12_L_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/6-31g*/SMD Frequency Flattening Geometry Optimization" - MN12_L_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + MN12_L_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) + MN12_L_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "MN12-L/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + ) MN12_L_6_31g_d_SMD_Geometry_Optimization = "MN12-L/6-31g*/SMD Geometry Optimization" MN12_L_6_31g_d_SMD_Single_Point = "MN12-L/6-31g*/SMD Single Point" - MN12_L_6_31g_d_SMD_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/SMD Transition State Geometry Optimization" + MN12_L_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "MN12-L/6-31g*/SMD Transition State Geometry Optimization" + ) MN12_L_6_31g_d_SMD_Unknown = "MN12-L/6-31g*/SMD Unknown" MN12_L_6_31g_d_VACUUM_Force = "MN12-L/6-31g*/VACUUM Force" MN12_L_6_31g_d_VACUUM_Frequency_Analysis = "MN12-L/6-31g*/VACUUM Frequency Analysis" - MN12_L_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) MN12_L_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_6_31g_d_VACUUM_Geometry_Optimization = "MN12-L/6-31g*/VACUUM Geometry Optimization" + MN12_L_6_31g_d_VACUUM_Geometry_Optimization = ( + "MN12-L/6-31g*/VACUUM Geometry Optimization" + ) MN12_L_6_31g_d_VACUUM_Single_Point = "MN12-L/6-31g*/VACUUM Single Point" - MN12_L_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/6-31g*/VACUUM Transition State Geometry Optimization" + MN12_L_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "MN12-L/6-31g*/VACUUM Transition State Geometry Optimization" + ) MN12_L_6_31g_d_VACUUM_Unknown = "MN12-L/6-31g*/VACUUM Unknown" MN12_L_def2_QZVPD_PCM_Force = "MN12-L/def2-QZVPD/PCM Force" - MN12_L_def2_QZVPD_PCM_Frequency_Analysis = "MN12-L/def2-QZVPD/PCM Frequency Analysis" - MN12_L_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPD_PCM_Frequency_Analysis = ( + "MN12-L/def2-QZVPD/PCM Frequency Analysis" + ) + MN12_L_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPD_PCM_Geometry_Optimization = "MN12-L/def2-QZVPD/PCM Geometry Optimization" + MN12_L_def2_QZVPD_PCM_Geometry_Optimization = ( + "MN12-L/def2-QZVPD/PCM Geometry Optimization" + ) MN12_L_def2_QZVPD_PCM_Single_Point = "MN12-L/def2-QZVPD/PCM Single Point" - MN12_L_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/PCM Transition State Geometry Optimization" + MN12_L_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-QZVPD/PCM Transition State Geometry Optimization" + ) MN12_L_def2_QZVPD_PCM_Unknown = "MN12-L/def2-QZVPD/PCM Unknown" MN12_L_def2_QZVPD_SMD_Force = "MN12-L/def2-QZVPD/SMD Force" - MN12_L_def2_QZVPD_SMD_Frequency_Analysis = "MN12-L/def2-QZVPD/SMD Frequency Analysis" - MN12_L_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPD_SMD_Frequency_Analysis = ( + "MN12-L/def2-QZVPD/SMD Frequency Analysis" + ) + MN12_L_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) MN12_L_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPD_SMD_Geometry_Optimization = "MN12-L/def2-QZVPD/SMD Geometry Optimization" + MN12_L_def2_QZVPD_SMD_Geometry_Optimization = ( + "MN12-L/def2-QZVPD/SMD Geometry Optimization" + ) MN12_L_def2_QZVPD_SMD_Single_Point = "MN12-L/def2-QZVPD/SMD Single Point" - MN12_L_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/SMD Transition State Geometry Optimization" + MN12_L_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-QZVPD/SMD Transition State Geometry Optimization" + ) MN12_L_def2_QZVPD_SMD_Unknown = "MN12-L/def2-QZVPD/SMD Unknown" MN12_L_def2_QZVPD_VACUUM_Force = "MN12-L/def2-QZVPD/VACUUM Force" - MN12_L_def2_QZVPD_VACUUM_Frequency_Analysis = "MN12-L/def2-QZVPD/VACUUM Frequency Analysis" - MN12_L_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "MN12-L/def2-QZVPD/VACUUM Frequency Analysis" + ) + MN12_L_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPD_VACUUM_Geometry_Optimization = "MN12-L/def2-QZVPD/VACUUM Geometry Optimization" + MN12_L_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "MN12-L/def2-QZVPD/VACUUM Geometry Optimization" + ) MN12_L_def2_QZVPD_VACUUM_Single_Point = "MN12-L/def2-QZVPD/VACUUM Single Point" - MN12_L_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPD/VACUUM Transition State Geometry Optimization" + MN12_L_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) MN12_L_def2_QZVPD_VACUUM_Unknown = "MN12-L/def2-QZVPD/VACUUM Unknown" MN12_L_def2_QZVPPD_PCM_Force = "MN12-L/def2-QZVPPD/PCM Force" - MN12_L_def2_QZVPPD_PCM_Frequency_Analysis = "MN12-L/def2-QZVPPD/PCM Frequency Analysis" - MN12_L_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPPD_PCM_Frequency_Analysis = ( + "MN12-L/def2-QZVPPD/PCM Frequency Analysis" + ) + MN12_L_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPPD_PCM_Geometry_Optimization = "MN12-L/def2-QZVPPD/PCM Geometry Optimization" + MN12_L_def2_QZVPPD_PCM_Geometry_Optimization = ( + "MN12-L/def2-QZVPPD/PCM Geometry Optimization" + ) MN12_L_def2_QZVPPD_PCM_Single_Point = "MN12-L/def2-QZVPPD/PCM Single Point" - MN12_L_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/PCM Transition State Geometry Optimization" + MN12_L_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) MN12_L_def2_QZVPPD_PCM_Unknown = "MN12-L/def2-QZVPPD/PCM Unknown" MN12_L_def2_QZVPPD_SMD_Force = "MN12-L/def2-QZVPPD/SMD Force" - MN12_L_def2_QZVPPD_SMD_Frequency_Analysis = "MN12-L/def2-QZVPPD/SMD Frequency Analysis" - MN12_L_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPPD_SMD_Frequency_Analysis = ( + "MN12-L/def2-QZVPPD/SMD Frequency Analysis" + ) + MN12_L_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) MN12_L_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPPD_SMD_Geometry_Optimization = "MN12-L/def2-QZVPPD/SMD Geometry Optimization" + MN12_L_def2_QZVPPD_SMD_Geometry_Optimization = ( + "MN12-L/def2-QZVPPD/SMD Geometry Optimization" + ) MN12_L_def2_QZVPPD_SMD_Single_Point = "MN12-L/def2-QZVPPD/SMD Single Point" - MN12_L_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/SMD Transition State Geometry Optimization" + MN12_L_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) MN12_L_def2_QZVPPD_SMD_Unknown = "MN12-L/def2-QZVPPD/SMD Unknown" MN12_L_def2_QZVPPD_VACUUM_Force = "MN12-L/def2-QZVPPD/VACUUM Force" - MN12_L_def2_QZVPPD_VACUUM_Frequency_Analysis = "MN12-L/def2-QZVPPD/VACUUM Frequency Analysis" - MN12_L_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "MN12-L/def2-QZVPPD/VACUUM Frequency Analysis" + ) + MN12_L_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_QZVPPD_VACUUM_Geometry_Optimization = "MN12-L/def2-QZVPPD/VACUUM Geometry Optimization" + MN12_L_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "MN12-L/def2-QZVPPD/VACUUM Geometry Optimization" + ) MN12_L_def2_QZVPPD_VACUUM_Single_Point = "MN12-L/def2-QZVPPD/VACUUM Single Point" - MN12_L_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + MN12_L_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) MN12_L_def2_QZVPPD_VACUUM_Unknown = "MN12-L/def2-QZVPPD/VACUUM Unknown" MN12_L_def2_SVPD_PCM_Force = "MN12-L/def2-SVPD/PCM Force" MN12_L_def2_SVPD_PCM_Frequency_Analysis = "MN12-L/def2-SVPD/PCM Frequency Analysis" - MN12_L_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_SVPD_PCM_Geometry_Optimization = "MN12-L/def2-SVPD/PCM Geometry Optimization" + MN12_L_def2_SVPD_PCM_Geometry_Optimization = ( + "MN12-L/def2-SVPD/PCM Geometry Optimization" + ) MN12_L_def2_SVPD_PCM_Single_Point = "MN12-L/def2-SVPD/PCM Single Point" - MN12_L_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/PCM Transition State Geometry Optimization" + MN12_L_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-SVPD/PCM Transition State Geometry Optimization" + ) MN12_L_def2_SVPD_PCM_Unknown = "MN12-L/def2-SVPD/PCM Unknown" MN12_L_def2_SVPD_SMD_Force = "MN12-L/def2-SVPD/SMD Force" MN12_L_def2_SVPD_SMD_Frequency_Analysis = "MN12-L/def2-SVPD/SMD Frequency Analysis" - MN12_L_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) MN12_L_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_SVPD_SMD_Geometry_Optimization = "MN12-L/def2-SVPD/SMD Geometry Optimization" + MN12_L_def2_SVPD_SMD_Geometry_Optimization = ( + "MN12-L/def2-SVPD/SMD Geometry Optimization" + ) MN12_L_def2_SVPD_SMD_Single_Point = "MN12-L/def2-SVPD/SMD Single Point" - MN12_L_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/SMD Transition State Geometry Optimization" + MN12_L_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-SVPD/SMD Transition State Geometry Optimization" + ) MN12_L_def2_SVPD_SMD_Unknown = "MN12-L/def2-SVPD/SMD Unknown" MN12_L_def2_SVPD_VACUUM_Force = "MN12-L/def2-SVPD/VACUUM Force" - MN12_L_def2_SVPD_VACUUM_Frequency_Analysis = "MN12-L/def2-SVPD/VACUUM Frequency Analysis" - MN12_L_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_SVPD_VACUUM_Frequency_Analysis = ( + "MN12-L/def2-SVPD/VACUUM Frequency Analysis" + ) + MN12_L_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_SVPD_VACUUM_Geometry_Optimization = "MN12-L/def2-SVPD/VACUUM Geometry Optimization" + MN12_L_def2_SVPD_VACUUM_Geometry_Optimization = ( + "MN12-L/def2-SVPD/VACUUM Geometry Optimization" + ) MN12_L_def2_SVPD_VACUUM_Single_Point = "MN12-L/def2-SVPD/VACUUM Single Point" - MN12_L_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-SVPD/VACUUM Transition State Geometry Optimization" + MN12_L_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) MN12_L_def2_SVPD_VACUUM_Unknown = "MN12-L/def2-SVPD/VACUUM Unknown" MN12_L_def2_TZVPD_PCM_Force = "MN12-L/def2-TZVPD/PCM Force" - MN12_L_def2_TZVPD_PCM_Frequency_Analysis = "MN12-L/def2-TZVPD/PCM Frequency Analysis" - MN12_L_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPD_PCM_Frequency_Analysis = ( + "MN12-L/def2-TZVPD/PCM Frequency Analysis" + ) + MN12_L_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPD_PCM_Geometry_Optimization = "MN12-L/def2-TZVPD/PCM Geometry Optimization" + MN12_L_def2_TZVPD_PCM_Geometry_Optimization = ( + "MN12-L/def2-TZVPD/PCM Geometry Optimization" + ) MN12_L_def2_TZVPD_PCM_Single_Point = "MN12-L/def2-TZVPD/PCM Single Point" - MN12_L_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/PCM Transition State Geometry Optimization" + MN12_L_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVPD/PCM Transition State Geometry Optimization" + ) MN12_L_def2_TZVPD_PCM_Unknown = "MN12-L/def2-TZVPD/PCM Unknown" MN12_L_def2_TZVPD_SMD_Force = "MN12-L/def2-TZVPD/SMD Force" - MN12_L_def2_TZVPD_SMD_Frequency_Analysis = "MN12-L/def2-TZVPD/SMD Frequency Analysis" - MN12_L_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPD_SMD_Frequency_Analysis = ( + "MN12-L/def2-TZVPD/SMD Frequency Analysis" + ) + MN12_L_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPD_SMD_Geometry_Optimization = "MN12-L/def2-TZVPD/SMD Geometry Optimization" + MN12_L_def2_TZVPD_SMD_Geometry_Optimization = ( + "MN12-L/def2-TZVPD/SMD Geometry Optimization" + ) MN12_L_def2_TZVPD_SMD_Single_Point = "MN12-L/def2-TZVPD/SMD Single Point" - MN12_L_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/SMD Transition State Geometry Optimization" + MN12_L_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVPD/SMD Transition State Geometry Optimization" + ) MN12_L_def2_TZVPD_SMD_Unknown = "MN12-L/def2-TZVPD/SMD Unknown" MN12_L_def2_TZVPD_VACUUM_Force = "MN12-L/def2-TZVPD/VACUUM Force" - MN12_L_def2_TZVPD_VACUUM_Frequency_Analysis = "MN12-L/def2-TZVPD/VACUUM Frequency Analysis" - MN12_L_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "MN12-L/def2-TZVPD/VACUUM Frequency Analysis" + ) + MN12_L_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPD_VACUUM_Geometry_Optimization = "MN12-L/def2-TZVPD/VACUUM Geometry Optimization" + MN12_L_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "MN12-L/def2-TZVPD/VACUUM Geometry Optimization" + ) MN12_L_def2_TZVPD_VACUUM_Single_Point = "MN12-L/def2-TZVPD/VACUUM Single Point" - MN12_L_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPD/VACUUM Transition State Geometry Optimization" + MN12_L_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) MN12_L_def2_TZVPD_VACUUM_Unknown = "MN12-L/def2-TZVPD/VACUUM Unknown" MN12_L_def2_TZVPPD_PCM_Force = "MN12-L/def2-TZVPPD/PCM Force" - MN12_L_def2_TZVPPD_PCM_Frequency_Analysis = "MN12-L/def2-TZVPPD/PCM Frequency Analysis" - MN12_L_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPPD_PCM_Frequency_Analysis = ( + "MN12-L/def2-TZVPPD/PCM Frequency Analysis" + ) + MN12_L_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPPD_PCM_Geometry_Optimization = "MN12-L/def2-TZVPPD/PCM Geometry Optimization" + MN12_L_def2_TZVPPD_PCM_Geometry_Optimization = ( + "MN12-L/def2-TZVPPD/PCM Geometry Optimization" + ) MN12_L_def2_TZVPPD_PCM_Single_Point = "MN12-L/def2-TZVPPD/PCM Single Point" - MN12_L_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/PCM Transition State Geometry Optimization" + MN12_L_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) MN12_L_def2_TZVPPD_PCM_Unknown = "MN12-L/def2-TZVPPD/PCM Unknown" MN12_L_def2_TZVPPD_SMD_Force = "MN12-L/def2-TZVPPD/SMD Force" - MN12_L_def2_TZVPPD_SMD_Frequency_Analysis = "MN12-L/def2-TZVPPD/SMD Frequency Analysis" - MN12_L_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPPD_SMD_Frequency_Analysis = ( + "MN12-L/def2-TZVPPD/SMD Frequency Analysis" + ) + MN12_L_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPPD_SMD_Geometry_Optimization = "MN12-L/def2-TZVPPD/SMD Geometry Optimization" + MN12_L_def2_TZVPPD_SMD_Geometry_Optimization = ( + "MN12-L/def2-TZVPPD/SMD Geometry Optimization" + ) MN12_L_def2_TZVPPD_SMD_Single_Point = "MN12-L/def2-TZVPPD/SMD Single Point" - MN12_L_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/SMD Transition State Geometry Optimization" + MN12_L_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) MN12_L_def2_TZVPPD_SMD_Unknown = "MN12-L/def2-TZVPPD/SMD Unknown" MN12_L_def2_TZVPPD_VACUUM_Force = "MN12-L/def2-TZVPPD/VACUUM Force" - MN12_L_def2_TZVPPD_VACUUM_Frequency_Analysis = "MN12-L/def2-TZVPPD/VACUUM Frequency Analysis" - MN12_L_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "MN12-L/def2-TZVPPD/VACUUM Frequency Analysis" + ) + MN12_L_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPPD_VACUUM_Geometry_Optimization = "MN12-L/def2-TZVPPD/VACUUM Geometry Optimization" + MN12_L_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "MN12-L/def2-TZVPPD/VACUUM Geometry Optimization" + ) MN12_L_def2_TZVPPD_VACUUM_Single_Point = "MN12-L/def2-TZVPPD/VACUUM Single Point" - MN12_L_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + MN12_L_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) MN12_L_def2_TZVPPD_VACUUM_Unknown = "MN12-L/def2-TZVPPD/VACUUM Unknown" MN12_L_def2_TZVPP_PCM_Force = "MN12-L/def2-TZVPP/PCM Force" - MN12_L_def2_TZVPP_PCM_Frequency_Analysis = "MN12-L/def2-TZVPP/PCM Frequency Analysis" - MN12_L_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPP_PCM_Frequency_Analysis = ( + "MN12-L/def2-TZVPP/PCM Frequency Analysis" + ) + MN12_L_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPP_PCM_Geometry_Optimization = "MN12-L/def2-TZVPP/PCM Geometry Optimization" + MN12_L_def2_TZVPP_PCM_Geometry_Optimization = ( + "MN12-L/def2-TZVPP/PCM Geometry Optimization" + ) MN12_L_def2_TZVPP_PCM_Single_Point = "MN12-L/def2-TZVPP/PCM Single Point" - MN12_L_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/PCM Transition State Geometry Optimization" + MN12_L_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVPP/PCM Transition State Geometry Optimization" + ) MN12_L_def2_TZVPP_PCM_Unknown = "MN12-L/def2-TZVPP/PCM Unknown" MN12_L_def2_TZVPP_SMD_Force = "MN12-L/def2-TZVPP/SMD Force" - MN12_L_def2_TZVPP_SMD_Frequency_Analysis = "MN12-L/def2-TZVPP/SMD Frequency Analysis" - MN12_L_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPP_SMD_Frequency_Analysis = ( + "MN12-L/def2-TZVPP/SMD Frequency Analysis" + ) + MN12_L_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPP_SMD_Geometry_Optimization = "MN12-L/def2-TZVPP/SMD Geometry Optimization" + MN12_L_def2_TZVPP_SMD_Geometry_Optimization = ( + "MN12-L/def2-TZVPP/SMD Geometry Optimization" + ) MN12_L_def2_TZVPP_SMD_Single_Point = "MN12-L/def2-TZVPP/SMD Single Point" - MN12_L_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/SMD Transition State Geometry Optimization" + MN12_L_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVPP/SMD Transition State Geometry Optimization" + ) MN12_L_def2_TZVPP_SMD_Unknown = "MN12-L/def2-TZVPP/SMD Unknown" MN12_L_def2_TZVPP_VACUUM_Force = "MN12-L/def2-TZVPP/VACUUM Force" - MN12_L_def2_TZVPP_VACUUM_Frequency_Analysis = "MN12-L/def2-TZVPP/VACUUM Frequency Analysis" - MN12_L_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "MN12-L/def2-TZVPP/VACUUM Frequency Analysis" + ) + MN12_L_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVPP_VACUUM_Geometry_Optimization = "MN12-L/def2-TZVPP/VACUUM Geometry Optimization" + MN12_L_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "MN12-L/def2-TZVPP/VACUUM Geometry Optimization" + ) MN12_L_def2_TZVPP_VACUUM_Single_Point = "MN12-L/def2-TZVPP/VACUUM Single Point" - MN12_L_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVPP/VACUUM Transition State Geometry Optimization" + MN12_L_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) MN12_L_def2_TZVPP_VACUUM_Unknown = "MN12-L/def2-TZVPP/VACUUM Unknown" MN12_L_def2_TZVP_PCM_Force = "MN12-L/def2-TZVP/PCM Force" MN12_L_def2_TZVP_PCM_Frequency_Analysis = "MN12-L/def2-TZVP/PCM Frequency Analysis" - MN12_L_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVP_PCM_Geometry_Optimization = "MN12-L/def2-TZVP/PCM Geometry Optimization" + MN12_L_def2_TZVP_PCM_Geometry_Optimization = ( + "MN12-L/def2-TZVP/PCM Geometry Optimization" + ) MN12_L_def2_TZVP_PCM_Single_Point = "MN12-L/def2-TZVP/PCM Single Point" - MN12_L_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/PCM Transition State Geometry Optimization" + MN12_L_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVP/PCM Transition State Geometry Optimization" + ) MN12_L_def2_TZVP_PCM_Unknown = "MN12-L/def2-TZVP/PCM Unknown" MN12_L_def2_TZVP_SMD_Force = "MN12-L/def2-TZVP/SMD Force" MN12_L_def2_TZVP_SMD_Frequency_Analysis = "MN12-L/def2-TZVP/SMD Frequency Analysis" - MN12_L_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVP_SMD_Geometry_Optimization = "MN12-L/def2-TZVP/SMD Geometry Optimization" + MN12_L_def2_TZVP_SMD_Geometry_Optimization = ( + "MN12-L/def2-TZVP/SMD Geometry Optimization" + ) MN12_L_def2_TZVP_SMD_Single_Point = "MN12-L/def2-TZVP/SMD Single Point" - MN12_L_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/SMD Transition State Geometry Optimization" + MN12_L_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVP/SMD Transition State Geometry Optimization" + ) MN12_L_def2_TZVP_SMD_Unknown = "MN12-L/def2-TZVP/SMD Unknown" MN12_L_def2_TZVP_VACUUM_Force = "MN12-L/def2-TZVP/VACUUM Force" - MN12_L_def2_TZVP_VACUUM_Frequency_Analysis = "MN12-L/def2-TZVP/VACUUM Frequency Analysis" - MN12_L_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "MN12-L/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + MN12_L_def2_TZVP_VACUUM_Frequency_Analysis = ( + "MN12-L/def2-TZVP/VACUUM Frequency Analysis" + ) + MN12_L_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "MN12-L/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) MN12_L_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - MN12_L_def2_TZVP_VACUUM_Geometry_Optimization = "MN12-L/def2-TZVP/VACUUM Geometry Optimization" + MN12_L_def2_TZVP_VACUUM_Geometry_Optimization = ( + "MN12-L/def2-TZVP/VACUUM Geometry Optimization" + ) MN12_L_def2_TZVP_VACUUM_Single_Point = "MN12-L/def2-TZVP/VACUUM Single Point" - MN12_L_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "MN12-L/def2-TZVP/VACUUM Transition State Geometry Optimization" + MN12_L_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "MN12-L/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) MN12_L_def2_TZVP_VACUUM_Unknown = "MN12-L/def2-TZVP/VACUUM Unknown" PBE_6_31g_d_PCM_Force = "PBE/6-31g*/PCM Force" PBE_6_31g_d_PCM_Frequency_Analysis = "PBE/6-31g*/PCM Frequency Analysis" - PBE_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/6-31g*/PCM Frequency Flattening Geometry Optimization" - PBE_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) + PBE_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + ) PBE_6_31g_d_PCM_Geometry_Optimization = "PBE/6-31g*/PCM Geometry Optimization" PBE_6_31g_d_PCM_Single_Point = "PBE/6-31g*/PCM Single Point" - PBE_6_31g_d_PCM_Transition_State_Geometry_Optimization = "PBE/6-31g*/PCM Transition State Geometry Optimization" + PBE_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "PBE/6-31g*/PCM Transition State Geometry Optimization" + ) PBE_6_31g_d_PCM_Unknown = "PBE/6-31g*/PCM Unknown" PBE_6_31g_d_SMD_Force = "PBE/6-31g*/SMD Force" PBE_6_31g_d_SMD_Frequency_Analysis = "PBE/6-31g*/SMD Frequency Analysis" - PBE_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/6-31g*/SMD Frequency Flattening Geometry Optimization" - PBE_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "PBE/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) + PBE_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + ) PBE_6_31g_d_SMD_Geometry_Optimization = "PBE/6-31g*/SMD Geometry Optimization" PBE_6_31g_d_SMD_Single_Point = "PBE/6-31g*/SMD Single Point" - PBE_6_31g_d_SMD_Transition_State_Geometry_Optimization = "PBE/6-31g*/SMD Transition State Geometry Optimization" + PBE_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "PBE/6-31g*/SMD Transition State Geometry Optimization" + ) PBE_6_31g_d_SMD_Unknown = "PBE/6-31g*/SMD Unknown" PBE_6_31g_d_VACUUM_Force = "PBE/6-31g*/VACUUM Force" PBE_6_31g_d_VACUUM_Frequency_Analysis = "PBE/6-31g*/VACUUM Frequency Analysis" - PBE_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/6-31g*/VACUUM Frequency Flattening Geometry Optimization" - PBE_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + PBE_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) + PBE_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" + ) PBE_6_31g_d_VACUUM_Geometry_Optimization = "PBE/6-31g*/VACUUM Geometry Optimization" PBE_6_31g_d_VACUUM_Single_Point = "PBE/6-31g*/VACUUM Single Point" - PBE_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "PBE/6-31g*/VACUUM Transition State Geometry Optimization" + PBE_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "PBE/6-31g*/VACUUM Transition State Geometry Optimization" + ) PBE_6_31g_d_VACUUM_Unknown = "PBE/6-31g*/VACUUM Unknown" PBE_def2_QZVPD_PCM_Force = "PBE/def2-QZVPD/PCM Force" PBE_def2_QZVPD_PCM_Frequency_Analysis = "PBE/def2-QZVPD/PCM Frequency Analysis" - PBE_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" - PBE_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_QZVPD_PCM_Geometry_Optimization = "PBE/def2-QZVPD/PCM Geometry Optimization" + PBE_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) + PBE_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + ) + PBE_def2_QZVPD_PCM_Geometry_Optimization = ( + "PBE/def2-QZVPD/PCM Geometry Optimization" + ) PBE_def2_QZVPD_PCM_Single_Point = "PBE/def2-QZVPD/PCM Single Point" - PBE_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/PCM Transition State Geometry Optimization" + PBE_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "PBE/def2-QZVPD/PCM Transition State Geometry Optimization" + ) PBE_def2_QZVPD_PCM_Unknown = "PBE/def2-QZVPD/PCM Unknown" PBE_def2_QZVPD_SMD_Force = "PBE/def2-QZVPD/SMD Force" PBE_def2_QZVPD_SMD_Frequency_Analysis = "PBE/def2-QZVPD/SMD Frequency Analysis" - PBE_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" - PBE_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - PBE_def2_QZVPD_SMD_Geometry_Optimization = "PBE/def2-QZVPD/SMD Geometry Optimization" + PBE_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) + PBE_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + ) + PBE_def2_QZVPD_SMD_Geometry_Optimization = ( + "PBE/def2-QZVPD/SMD Geometry Optimization" + ) PBE_def2_QZVPD_SMD_Single_Point = "PBE/def2-QZVPD/SMD Single Point" - PBE_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/SMD Transition State Geometry Optimization" + PBE_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "PBE/def2-QZVPD/SMD Transition State Geometry Optimization" + ) PBE_def2_QZVPD_SMD_Unknown = "PBE/def2-QZVPD/SMD Unknown" PBE_def2_QZVPD_VACUUM_Force = "PBE/def2-QZVPD/VACUUM Force" - PBE_def2_QZVPD_VACUUM_Frequency_Analysis = "PBE/def2-QZVPD/VACUUM Frequency Analysis" - PBE_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "PBE/def2-QZVPD/VACUUM Frequency Analysis" + ) + PBE_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) PBE_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_QZVPD_VACUUM_Geometry_Optimization = "PBE/def2-QZVPD/VACUUM Geometry Optimization" + PBE_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "PBE/def2-QZVPD/VACUUM Geometry Optimization" + ) PBE_def2_QZVPD_VACUUM_Single_Point = "PBE/def2-QZVPD/VACUUM Single Point" - PBE_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-QZVPD/VACUUM Transition State Geometry Optimization" + PBE_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "PBE/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) PBE_def2_QZVPD_VACUUM_Unknown = "PBE/def2-QZVPD/VACUUM Unknown" PBE_def2_QZVPPD_PCM_Force = "PBE/def2-QZVPPD/PCM Force" PBE_def2_QZVPPD_PCM_Frequency_Analysis = "PBE/def2-QZVPPD/PCM Frequency Analysis" - PBE_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + PBE_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) PBE_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_QZVPPD_PCM_Geometry_Optimization = "PBE/def2-QZVPPD/PCM Geometry Optimization" + PBE_def2_QZVPPD_PCM_Geometry_Optimization = ( + "PBE/def2-QZVPPD/PCM Geometry Optimization" + ) PBE_def2_QZVPPD_PCM_Single_Point = "PBE/def2-QZVPPD/PCM Single Point" - PBE_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/PCM Transition State Geometry Optimization" + PBE_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "PBE/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) PBE_def2_QZVPPD_PCM_Unknown = "PBE/def2-QZVPPD/PCM Unknown" PBE_def2_QZVPPD_SMD_Force = "PBE/def2-QZVPPD/SMD Force" PBE_def2_QZVPPD_SMD_Frequency_Analysis = "PBE/def2-QZVPPD/SMD Frequency Analysis" - PBE_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + PBE_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) PBE_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - PBE_def2_QZVPPD_SMD_Geometry_Optimization = "PBE/def2-QZVPPD/SMD Geometry Optimization" + PBE_def2_QZVPPD_SMD_Geometry_Optimization = ( + "PBE/def2-QZVPPD/SMD Geometry Optimization" + ) PBE_def2_QZVPPD_SMD_Single_Point = "PBE/def2-QZVPPD/SMD Single Point" - PBE_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/SMD Transition State Geometry Optimization" + PBE_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "PBE/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) PBE_def2_QZVPPD_SMD_Unknown = "PBE/def2-QZVPPD/SMD Unknown" PBE_def2_QZVPPD_VACUUM_Force = "PBE/def2-QZVPPD/VACUUM Force" - PBE_def2_QZVPPD_VACUUM_Frequency_Analysis = "PBE/def2-QZVPPD/VACUUM Frequency Analysis" - PBE_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "PBE/def2-QZVPPD/VACUUM Frequency Analysis" + ) + PBE_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) PBE_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_QZVPPD_VACUUM_Geometry_Optimization = "PBE/def2-QZVPPD/VACUUM Geometry Optimization" + PBE_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "PBE/def2-QZVPPD/VACUUM Geometry Optimization" + ) PBE_def2_QZVPPD_VACUUM_Single_Point = "PBE/def2-QZVPPD/VACUUM Single Point" - PBE_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + PBE_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "PBE/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) PBE_def2_QZVPPD_VACUUM_Unknown = "PBE/def2-QZVPPD/VACUUM Unknown" PBE_def2_SVPD_PCM_Force = "PBE/def2-SVPD/PCM Force" PBE_def2_SVPD_PCM_Frequency_Analysis = "PBE/def2-SVPD/PCM Frequency Analysis" - PBE_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-SVPD/PCM Frequency Flattening Geometry Optimization" - PBE_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) + PBE_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" + ) PBE_def2_SVPD_PCM_Geometry_Optimization = "PBE/def2-SVPD/PCM Geometry Optimization" PBE_def2_SVPD_PCM_Single_Point = "PBE/def2-SVPD/PCM Single Point" - PBE_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/PCM Transition State Geometry Optimization" + PBE_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "PBE/def2-SVPD/PCM Transition State Geometry Optimization" + ) PBE_def2_SVPD_PCM_Unknown = "PBE/def2-SVPD/PCM Unknown" PBE_def2_SVPD_SMD_Force = "PBE/def2-SVPD/SMD Force" PBE_def2_SVPD_SMD_Frequency_Analysis = "PBE/def2-SVPD/SMD Frequency Analysis" - PBE_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-SVPD/SMD Frequency Flattening Geometry Optimization" - PBE_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) + PBE_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" + ) PBE_def2_SVPD_SMD_Geometry_Optimization = "PBE/def2-SVPD/SMD Geometry Optimization" PBE_def2_SVPD_SMD_Single_Point = "PBE/def2-SVPD/SMD Single Point" - PBE_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/SMD Transition State Geometry Optimization" + PBE_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "PBE/def2-SVPD/SMD Transition State Geometry Optimization" + ) PBE_def2_SVPD_SMD_Unknown = "PBE/def2-SVPD/SMD Unknown" PBE_def2_SVPD_VACUUM_Force = "PBE/def2-SVPD/VACUUM Force" PBE_def2_SVPD_VACUUM_Frequency_Analysis = "PBE/def2-SVPD/VACUUM Frequency Analysis" - PBE_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) PBE_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_SVPD_VACUUM_Geometry_Optimization = "PBE/def2-SVPD/VACUUM Geometry Optimization" + PBE_def2_SVPD_VACUUM_Geometry_Optimization = ( + "PBE/def2-SVPD/VACUUM Geometry Optimization" + ) PBE_def2_SVPD_VACUUM_Single_Point = "PBE/def2-SVPD/VACUUM Single Point" - PBE_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-SVPD/VACUUM Transition State Geometry Optimization" + PBE_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "PBE/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) PBE_def2_SVPD_VACUUM_Unknown = "PBE/def2-SVPD/VACUUM Unknown" PBE_def2_TZVPD_PCM_Force = "PBE/def2-TZVPD/PCM Force" PBE_def2_TZVPD_PCM_Frequency_Analysis = "PBE/def2-TZVPD/PCM Frequency Analysis" - PBE_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" - PBE_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPD_PCM_Geometry_Optimization = "PBE/def2-TZVPD/PCM Geometry Optimization" + PBE_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) + PBE_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" + ) + PBE_def2_TZVPD_PCM_Geometry_Optimization = ( + "PBE/def2-TZVPD/PCM Geometry Optimization" + ) PBE_def2_TZVPD_PCM_Single_Point = "PBE/def2-TZVPD/PCM Single Point" - PBE_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/PCM Transition State Geometry Optimization" + PBE_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPD/PCM Transition State Geometry Optimization" + ) PBE_def2_TZVPD_PCM_Unknown = "PBE/def2-TZVPD/PCM Unknown" PBE_def2_TZVPD_SMD_Force = "PBE/def2-TZVPD/SMD Force" PBE_def2_TZVPD_SMD_Frequency_Analysis = "PBE/def2-TZVPD/SMD Frequency Analysis" - PBE_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" - PBE_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPD_SMD_Geometry_Optimization = "PBE/def2-TZVPD/SMD Geometry Optimization" + PBE_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) + PBE_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" + ) + PBE_def2_TZVPD_SMD_Geometry_Optimization = ( + "PBE/def2-TZVPD/SMD Geometry Optimization" + ) PBE_def2_TZVPD_SMD_Single_Point = "PBE/def2-TZVPD/SMD Single Point" - PBE_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/SMD Transition State Geometry Optimization" + PBE_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPD/SMD Transition State Geometry Optimization" + ) PBE_def2_TZVPD_SMD_Unknown = "PBE/def2-TZVPD/SMD Unknown" PBE_def2_TZVPD_VACUUM_Force = "PBE/def2-TZVPD/VACUUM Force" - PBE_def2_TZVPD_VACUUM_Frequency_Analysis = "PBE/def2-TZVPD/VACUUM Frequency Analysis" - PBE_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "PBE/def2-TZVPD/VACUUM Frequency Analysis" + ) + PBE_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) PBE_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPD_VACUUM_Geometry_Optimization = "PBE/def2-TZVPD/VACUUM Geometry Optimization" + PBE_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "PBE/def2-TZVPD/VACUUM Geometry Optimization" + ) PBE_def2_TZVPD_VACUUM_Single_Point = "PBE/def2-TZVPD/VACUUM Single Point" - PBE_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPD/VACUUM Transition State Geometry Optimization" + PBE_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) PBE_def2_TZVPD_VACUUM_Unknown = "PBE/def2-TZVPD/VACUUM Unknown" PBE_def2_TZVPPD_PCM_Force = "PBE/def2-TZVPPD/PCM Force" PBE_def2_TZVPPD_PCM_Frequency_Analysis = "PBE/def2-TZVPPD/PCM Frequency Analysis" - PBE_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + PBE_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) PBE_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPPD_PCM_Geometry_Optimization = "PBE/def2-TZVPPD/PCM Geometry Optimization" + PBE_def2_TZVPPD_PCM_Geometry_Optimization = ( + "PBE/def2-TZVPPD/PCM Geometry Optimization" + ) PBE_def2_TZVPPD_PCM_Single_Point = "PBE/def2-TZVPPD/PCM Single Point" - PBE_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/PCM Transition State Geometry Optimization" + PBE_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) PBE_def2_TZVPPD_PCM_Unknown = "PBE/def2-TZVPPD/PCM Unknown" PBE_def2_TZVPPD_SMD_Force = "PBE/def2-TZVPPD/SMD Force" PBE_def2_TZVPPD_SMD_Frequency_Analysis = "PBE/def2-TZVPPD/SMD Frequency Analysis" - PBE_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + PBE_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) PBE_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPPD_SMD_Geometry_Optimization = "PBE/def2-TZVPPD/SMD Geometry Optimization" + PBE_def2_TZVPPD_SMD_Geometry_Optimization = ( + "PBE/def2-TZVPPD/SMD Geometry Optimization" + ) PBE_def2_TZVPPD_SMD_Single_Point = "PBE/def2-TZVPPD/SMD Single Point" - PBE_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/SMD Transition State Geometry Optimization" + PBE_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) PBE_def2_TZVPPD_SMD_Unknown = "PBE/def2-TZVPPD/SMD Unknown" PBE_def2_TZVPPD_VACUUM_Force = "PBE/def2-TZVPPD/VACUUM Force" - PBE_def2_TZVPPD_VACUUM_Frequency_Analysis = "PBE/def2-TZVPPD/VACUUM Frequency Analysis" - PBE_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "PBE/def2-TZVPPD/VACUUM Frequency Analysis" + ) + PBE_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) PBE_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPPD_VACUUM_Geometry_Optimization = "PBE/def2-TZVPPD/VACUUM Geometry Optimization" + PBE_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "PBE/def2-TZVPPD/VACUUM Geometry Optimization" + ) PBE_def2_TZVPPD_VACUUM_Single_Point = "PBE/def2-TZVPPD/VACUUM Single Point" - PBE_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + PBE_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) PBE_def2_TZVPPD_VACUUM_Unknown = "PBE/def2-TZVPPD/VACUUM Unknown" PBE_def2_TZVPP_PCM_Force = "PBE/def2-TZVPP/PCM Force" PBE_def2_TZVPP_PCM_Frequency_Analysis = "PBE/def2-TZVPP/PCM Frequency Analysis" - PBE_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" - PBE_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPP_PCM_Geometry_Optimization = "PBE/def2-TZVPP/PCM Geometry Optimization" + PBE_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) + PBE_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" + ) + PBE_def2_TZVPP_PCM_Geometry_Optimization = ( + "PBE/def2-TZVPP/PCM Geometry Optimization" + ) PBE_def2_TZVPP_PCM_Single_Point = "PBE/def2-TZVPP/PCM Single Point" - PBE_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/PCM Transition State Geometry Optimization" + PBE_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPP/PCM Transition State Geometry Optimization" + ) PBE_def2_TZVPP_PCM_Unknown = "PBE/def2-TZVPP/PCM Unknown" PBE_def2_TZVPP_SMD_Force = "PBE/def2-TZVPP/SMD Force" PBE_def2_TZVPP_SMD_Frequency_Analysis = "PBE/def2-TZVPP/SMD Frequency Analysis" - PBE_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" - PBE_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPP_SMD_Geometry_Optimization = "PBE/def2-TZVPP/SMD Geometry Optimization" + PBE_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) + PBE_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" + ) + PBE_def2_TZVPP_SMD_Geometry_Optimization = ( + "PBE/def2-TZVPP/SMD Geometry Optimization" + ) PBE_def2_TZVPP_SMD_Single_Point = "PBE/def2-TZVPP/SMD Single Point" - PBE_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/SMD Transition State Geometry Optimization" + PBE_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPP/SMD Transition State Geometry Optimization" + ) PBE_def2_TZVPP_SMD_Unknown = "PBE/def2-TZVPP/SMD Unknown" PBE_def2_TZVPP_VACUUM_Force = "PBE/def2-TZVPP/VACUUM Force" - PBE_def2_TZVPP_VACUUM_Frequency_Analysis = "PBE/def2-TZVPP/VACUUM Frequency Analysis" - PBE_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "PBE/def2-TZVPP/VACUUM Frequency Analysis" + ) + PBE_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) PBE_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVPP_VACUUM_Geometry_Optimization = "PBE/def2-TZVPP/VACUUM Geometry Optimization" + PBE_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "PBE/def2-TZVPP/VACUUM Geometry Optimization" + ) PBE_def2_TZVPP_VACUUM_Single_Point = "PBE/def2-TZVPP/VACUUM Single Point" - PBE_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-TZVPP/VACUUM Transition State Geometry Optimization" + PBE_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) PBE_def2_TZVPP_VACUUM_Unknown = "PBE/def2-TZVPP/VACUUM Unknown" PBE_def2_TZVP_PCM_Force = "PBE/def2-TZVP/PCM Force" PBE_def2_TZVP_PCM_Frequency_Analysis = "PBE/def2-TZVP/PCM Frequency Analysis" - PBE_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVP/PCM Frequency Flattening Geometry Optimization" - PBE_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) + PBE_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" + ) PBE_def2_TZVP_PCM_Geometry_Optimization = "PBE/def2-TZVP/PCM Geometry Optimization" PBE_def2_TZVP_PCM_Single_Point = "PBE/def2-TZVP/PCM Single Point" - PBE_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/PCM Transition State Geometry Optimization" + PBE_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVP/PCM Transition State Geometry Optimization" + ) PBE_def2_TZVP_PCM_Unknown = "PBE/def2-TZVP/PCM Unknown" PBE_def2_TZVP_SMD_Force = "PBE/def2-TZVP/SMD Force" PBE_def2_TZVP_SMD_Frequency_Analysis = "PBE/def2-TZVP/SMD Frequency Analysis" - PBE_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVP/SMD Frequency Flattening Geometry Optimization" - PBE_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + PBE_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) + PBE_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" + ) PBE_def2_TZVP_SMD_Geometry_Optimization = "PBE/def2-TZVP/SMD Geometry Optimization" PBE_def2_TZVP_SMD_Single_Point = "PBE/def2-TZVP/SMD Single Point" - PBE_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/SMD Transition State Geometry Optimization" + PBE_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVP/SMD Transition State Geometry Optimization" + ) PBE_def2_TZVP_SMD_Unknown = "PBE/def2-TZVP/SMD Unknown" PBE_def2_TZVP_VACUUM_Force = "PBE/def2-TZVP/VACUUM Force" PBE_def2_TZVP_VACUUM_Frequency_Analysis = "PBE/def2-TZVP/VACUUM Frequency Analysis" - PBE_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "PBE/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + PBE_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "PBE/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) PBE_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - PBE_def2_TZVP_VACUUM_Geometry_Optimization = "PBE/def2-TZVP/VACUUM Geometry Optimization" + PBE_def2_TZVP_VACUUM_Geometry_Optimization = ( + "PBE/def2-TZVP/VACUUM Geometry Optimization" + ) PBE_def2_TZVP_VACUUM_Single_Point = "PBE/def2-TZVP/VACUUM Single Point" - PBE_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "PBE/def2-TZVP/VACUUM Transition State Geometry Optimization" + PBE_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "PBE/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) PBE_def2_TZVP_VACUUM_Unknown = "PBE/def2-TZVP/VACUUM Unknown" wB97M_V_6_31g_d_PCM_Force = "wB97M-V/6-31g*/PCM Force" wB97M_V_6_31g_d_PCM_Frequency_Analysis = "wB97M-V/6-31g*/PCM Frequency Analysis" - wB97M_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/6-31g*/PCM Frequency Flattening Geometry Optimization" - wB97M_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_6_31g_d_PCM_Geometry_Optimization = "wB97M-V/6-31g*/PCM Geometry Optimization" + wB97M_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) + wB97M_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "wB97M-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + ) + wB97M_V_6_31g_d_PCM_Geometry_Optimization = ( + "wB97M-V/6-31g*/PCM Geometry Optimization" + ) wB97M_V_6_31g_d_PCM_Single_Point = "wB97M-V/6-31g*/PCM Single Point" - wB97M_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/PCM Transition State Geometry Optimization" + wB97M_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "wB97M-V/6-31g*/PCM Transition State Geometry Optimization" + ) wB97M_V_6_31g_d_PCM_Unknown = "wB97M-V/6-31g*/PCM Unknown" wB97M_V_6_31g_d_SMD_Force = "wB97M-V/6-31g*/SMD Force" wB97M_V_6_31g_d_SMD_Frequency_Analysis = "wB97M-V/6-31g*/SMD Frequency Analysis" - wB97M_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/6-31g*/SMD Frequency Flattening Geometry Optimization" - wB97M_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_6_31g_d_SMD_Geometry_Optimization = "wB97M-V/6-31g*/SMD Geometry Optimization" + wB97M_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) + wB97M_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "wB97M-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + ) + wB97M_V_6_31g_d_SMD_Geometry_Optimization = ( + "wB97M-V/6-31g*/SMD Geometry Optimization" + ) wB97M_V_6_31g_d_SMD_Single_Point = "wB97M-V/6-31g*/SMD Single Point" - wB97M_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/SMD Transition State Geometry Optimization" + wB97M_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "wB97M-V/6-31g*/SMD Transition State Geometry Optimization" + ) wB97M_V_6_31g_d_SMD_Unknown = "wB97M-V/6-31g*/SMD Unknown" wB97M_V_6_31g_d_VACUUM_Force = "wB97M-V/6-31g*/VACUUM Force" - wB97M_V_6_31g_d_VACUUM_Frequency_Analysis = "wB97M-V/6-31g*/VACUUM Frequency Analysis" - wB97M_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_6_31g_d_VACUUM_Frequency_Analysis = ( + "wB97M-V/6-31g*/VACUUM Frequency Analysis" + ) + wB97M_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) wB97M_V_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_6_31g_d_VACUUM_Geometry_Optimization = "wB97M-V/6-31g*/VACUUM Geometry Optimization" + wB97M_V_6_31g_d_VACUUM_Geometry_Optimization = ( + "wB97M-V/6-31g*/VACUUM Geometry Optimization" + ) wB97M_V_6_31g_d_VACUUM_Single_Point = "wB97M-V/6-31g*/VACUUM Single Point" - wB97M_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/6-31g*/VACUUM Transition State Geometry Optimization" + wB97M_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97M-V/6-31g*/VACUUM Transition State Geometry Optimization" + ) wB97M_V_6_31g_d_VACUUM_Unknown = "wB97M-V/6-31g*/VACUUM Unknown" wB97M_V_def2_QZVPD_PCM_Force = "wB97M-V/def2-QZVPD/PCM Force" - wB97M_V_def2_QZVPD_PCM_Frequency_Analysis = "wB97M-V/def2-QZVPD/PCM Frequency Analysis" - wB97M_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPD_PCM_Frequency_Analysis = ( + "wB97M-V/def2-QZVPD/PCM Frequency Analysis" + ) + wB97M_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPD_PCM_Geometry_Optimization = "wB97M-V/def2-QZVPD/PCM Geometry Optimization" + wB97M_V_def2_QZVPD_PCM_Geometry_Optimization = ( + "wB97M-V/def2-QZVPD/PCM Geometry Optimization" + ) wB97M_V_def2_QZVPD_PCM_Single_Point = "wB97M-V/def2-QZVPD/PCM Single Point" - wB97M_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/PCM Transition State Geometry Optimization" + wB97M_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-QZVPD/PCM Transition State Geometry Optimization" + ) wB97M_V_def2_QZVPD_PCM_Unknown = "wB97M-V/def2-QZVPD/PCM Unknown" wB97M_V_def2_QZVPD_SMD_Force = "wB97M-V/def2-QZVPD/SMD Force" - wB97M_V_def2_QZVPD_SMD_Frequency_Analysis = "wB97M-V/def2-QZVPD/SMD Frequency Analysis" - wB97M_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPD_SMD_Frequency_Analysis = ( + "wB97M-V/def2-QZVPD/SMD Frequency Analysis" + ) + wB97M_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPD_SMD_Geometry_Optimization = "wB97M-V/def2-QZVPD/SMD Geometry Optimization" + wB97M_V_def2_QZVPD_SMD_Geometry_Optimization = ( + "wB97M-V/def2-QZVPD/SMD Geometry Optimization" + ) wB97M_V_def2_QZVPD_SMD_Single_Point = "wB97M-V/def2-QZVPD/SMD Single Point" - wB97M_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/SMD Transition State Geometry Optimization" + wB97M_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-QZVPD/SMD Transition State Geometry Optimization" + ) wB97M_V_def2_QZVPD_SMD_Unknown = "wB97M-V/def2-QZVPD/SMD Unknown" wB97M_V_def2_QZVPD_VACUUM_Force = "wB97M-V/def2-QZVPD/VACUUM Force" - wB97M_V_def2_QZVPD_VACUUM_Frequency_Analysis = "wB97M-V/def2-QZVPD/VACUUM Frequency Analysis" - wB97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "wB97M-V/def2-QZVPD/VACUUM Frequency Analysis" + ) + wB97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPD_VACUUM_Geometry_Optimization = "wB97M-V/def2-QZVPD/VACUUM Geometry Optimization" + wB97M_V_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "wB97M-V/def2-QZVPD/VACUUM Geometry Optimization" + ) wB97M_V_def2_QZVPD_VACUUM_Single_Point = "wB97M-V/def2-QZVPD/VACUUM Single Point" - wB97M_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) wB97M_V_def2_QZVPD_VACUUM_Unknown = "wB97M-V/def2-QZVPD/VACUUM Unknown" wB97M_V_def2_QZVPPD_PCM_Force = "wB97M-V/def2-QZVPPD/PCM Force" - wB97M_V_def2_QZVPPD_PCM_Frequency_Analysis = "wB97M-V/def2-QZVPPD/PCM Frequency Analysis" - wB97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPPD_PCM_Frequency_Analysis = ( + "wB97M-V/def2-QZVPPD/PCM Frequency Analysis" + ) + wB97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPPD_PCM_Geometry_Optimization = "wB97M-V/def2-QZVPPD/PCM Geometry Optimization" + wB97M_V_def2_QZVPPD_PCM_Geometry_Optimization = ( + "wB97M-V/def2-QZVPPD/PCM Geometry Optimization" + ) wB97M_V_def2_QZVPPD_PCM_Single_Point = "wB97M-V/def2-QZVPPD/PCM Single Point" - wB97M_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/PCM Transition State Geometry Optimization" + wB97M_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) wB97M_V_def2_QZVPPD_PCM_Unknown = "wB97M-V/def2-QZVPPD/PCM Unknown" wB97M_V_def2_QZVPPD_SMD_Force = "wB97M-V/def2-QZVPPD/SMD Force" - wB97M_V_def2_QZVPPD_SMD_Frequency_Analysis = "wB97M-V/def2-QZVPPD/SMD Frequency Analysis" - wB97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPPD_SMD_Frequency_Analysis = ( + "wB97M-V/def2-QZVPPD/SMD Frequency Analysis" + ) + wB97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPPD_SMD_Geometry_Optimization = "wB97M-V/def2-QZVPPD/SMD Geometry Optimization" + wB97M_V_def2_QZVPPD_SMD_Geometry_Optimization = ( + "wB97M-V/def2-QZVPPD/SMD Geometry Optimization" + ) wB97M_V_def2_QZVPPD_SMD_Single_Point = "wB97M-V/def2-QZVPPD/SMD Single Point" - wB97M_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/SMD Transition State Geometry Optimization" + wB97M_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) wB97M_V_def2_QZVPPD_SMD_Unknown = "wB97M-V/def2-QZVPPD/SMD Unknown" wB97M_V_def2_QZVPPD_VACUUM_Force = "wB97M-V/def2-QZVPPD/VACUUM Force" - wB97M_V_def2_QZVPPD_VACUUM_Frequency_Analysis = "wB97M-V/def2-QZVPPD/VACUUM Frequency Analysis" - wB97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "wB97M-V/def2-QZVPPD/VACUUM Frequency Analysis" + ) + wB97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_QZVPPD_VACUUM_Geometry_Optimization = "wB97M-V/def2-QZVPPD/VACUUM Geometry Optimization" + wB97M_V_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "wB97M-V/def2-QZVPPD/VACUUM Geometry Optimization" + ) wB97M_V_def2_QZVPPD_VACUUM_Single_Point = "wB97M-V/def2-QZVPPD/VACUUM Single Point" - wB97M_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) wB97M_V_def2_QZVPPD_VACUUM_Unknown = "wB97M-V/def2-QZVPPD/VACUUM Unknown" wB97M_V_def2_SVPD_PCM_Force = "wB97M-V/def2-SVPD/PCM Force" - wB97M_V_def2_SVPD_PCM_Frequency_Analysis = "wB97M-V/def2-SVPD/PCM Frequency Analysis" - wB97M_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_SVPD_PCM_Frequency_Analysis = ( + "wB97M-V/def2-SVPD/PCM Frequency Analysis" + ) + wB97M_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_SVPD_PCM_Geometry_Optimization = "wB97M-V/def2-SVPD/PCM Geometry Optimization" + wB97M_V_def2_SVPD_PCM_Geometry_Optimization = ( + "wB97M-V/def2-SVPD/PCM Geometry Optimization" + ) wB97M_V_def2_SVPD_PCM_Single_Point = "wB97M-V/def2-SVPD/PCM Single Point" - wB97M_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/PCM Transition State Geometry Optimization" + wB97M_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-SVPD/PCM Transition State Geometry Optimization" + ) wB97M_V_def2_SVPD_PCM_Unknown = "wB97M-V/def2-SVPD/PCM Unknown" wB97M_V_def2_SVPD_SMD_Force = "wB97M-V/def2-SVPD/SMD Force" - wB97M_V_def2_SVPD_SMD_Frequency_Analysis = "wB97M-V/def2-SVPD/SMD Frequency Analysis" - wB97M_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_SVPD_SMD_Frequency_Analysis = ( + "wB97M-V/def2-SVPD/SMD Frequency Analysis" + ) + wB97M_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_SVPD_SMD_Geometry_Optimization = "wB97M-V/def2-SVPD/SMD Geometry Optimization" + wB97M_V_def2_SVPD_SMD_Geometry_Optimization = ( + "wB97M-V/def2-SVPD/SMD Geometry Optimization" + ) wB97M_V_def2_SVPD_SMD_Single_Point = "wB97M-V/def2-SVPD/SMD Single Point" - wB97M_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/SMD Transition State Geometry Optimization" + wB97M_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-SVPD/SMD Transition State Geometry Optimization" + ) wB97M_V_def2_SVPD_SMD_Unknown = "wB97M-V/def2-SVPD/SMD Unknown" wB97M_V_def2_SVPD_VACUUM_Force = "wB97M-V/def2-SVPD/VACUUM Force" - wB97M_V_def2_SVPD_VACUUM_Frequency_Analysis = "wB97M-V/def2-SVPD/VACUUM Frequency Analysis" - wB97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_SVPD_VACUUM_Frequency_Analysis = ( + "wB97M-V/def2-SVPD/VACUUM Frequency Analysis" + ) + wB97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_SVPD_VACUUM_Geometry_Optimization = "wB97M-V/def2-SVPD/VACUUM Geometry Optimization" + wB97M_V_def2_SVPD_VACUUM_Geometry_Optimization = ( + "wB97M-V/def2-SVPD/VACUUM Geometry Optimization" + ) wB97M_V_def2_SVPD_VACUUM_Single_Point = "wB97M-V/def2-SVPD/VACUUM Single Point" - wB97M_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-SVPD/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) wB97M_V_def2_SVPD_VACUUM_Unknown = "wB97M-V/def2-SVPD/VACUUM Unknown" wB97M_V_def2_TZVPD_PCM_Force = "wB97M-V/def2-TZVPD/PCM Force" - wB97M_V_def2_TZVPD_PCM_Frequency_Analysis = "wB97M-V/def2-TZVPD/PCM Frequency Analysis" - wB97M_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPD_PCM_Frequency_Analysis = ( + "wB97M-V/def2-TZVPD/PCM Frequency Analysis" + ) + wB97M_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPD_PCM_Geometry_Optimization = "wB97M-V/def2-TZVPD/PCM Geometry Optimization" + wB97M_V_def2_TZVPD_PCM_Geometry_Optimization = ( + "wB97M-V/def2-TZVPD/PCM Geometry Optimization" + ) wB97M_V_def2_TZVPD_PCM_Single_Point = "wB97M-V/def2-TZVPD/PCM Single Point" - wB97M_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/PCM Transition State Geometry Optimization" + wB97M_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVPD/PCM Transition State Geometry Optimization" + ) wB97M_V_def2_TZVPD_PCM_Unknown = "wB97M-V/def2-TZVPD/PCM Unknown" wB97M_V_def2_TZVPD_SMD_Force = "wB97M-V/def2-TZVPD/SMD Force" - wB97M_V_def2_TZVPD_SMD_Frequency_Analysis = "wB97M-V/def2-TZVPD/SMD Frequency Analysis" - wB97M_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPD_SMD_Frequency_Analysis = ( + "wB97M-V/def2-TZVPD/SMD Frequency Analysis" + ) + wB97M_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPD_SMD_Geometry_Optimization = "wB97M-V/def2-TZVPD/SMD Geometry Optimization" + wB97M_V_def2_TZVPD_SMD_Geometry_Optimization = ( + "wB97M-V/def2-TZVPD/SMD Geometry Optimization" + ) wB97M_V_def2_TZVPD_SMD_Single_Point = "wB97M-V/def2-TZVPD/SMD Single Point" - wB97M_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/SMD Transition State Geometry Optimization" + wB97M_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVPD/SMD Transition State Geometry Optimization" + ) wB97M_V_def2_TZVPD_SMD_Unknown = "wB97M-V/def2-TZVPD/SMD Unknown" wB97M_V_def2_TZVPD_VACUUM_Force = "wB97M-V/def2-TZVPD/VACUUM Force" - wB97M_V_def2_TZVPD_VACUUM_Frequency_Analysis = "wB97M-V/def2-TZVPD/VACUUM Frequency Analysis" - wB97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "wB97M-V/def2-TZVPD/VACUUM Frequency Analysis" + ) + wB97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPD_VACUUM_Geometry_Optimization = "wB97M-V/def2-TZVPD/VACUUM Geometry Optimization" + wB97M_V_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "wB97M-V/def2-TZVPD/VACUUM Geometry Optimization" + ) wB97M_V_def2_TZVPD_VACUUM_Single_Point = "wB97M-V/def2-TZVPD/VACUUM Single Point" - wB97M_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) wB97M_V_def2_TZVPD_VACUUM_Unknown = "wB97M-V/def2-TZVPD/VACUUM Unknown" wB97M_V_def2_TZVPPD_PCM_Force = "wB97M-V/def2-TZVPPD/PCM Force" - wB97M_V_def2_TZVPPD_PCM_Frequency_Analysis = "wB97M-V/def2-TZVPPD/PCM Frequency Analysis" - wB97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPPD_PCM_Frequency_Analysis = ( + "wB97M-V/def2-TZVPPD/PCM Frequency Analysis" + ) + wB97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPPD_PCM_Geometry_Optimization = "wB97M-V/def2-TZVPPD/PCM Geometry Optimization" + wB97M_V_def2_TZVPPD_PCM_Geometry_Optimization = ( + "wB97M-V/def2-TZVPPD/PCM Geometry Optimization" + ) wB97M_V_def2_TZVPPD_PCM_Single_Point = "wB97M-V/def2-TZVPPD/PCM Single Point" - wB97M_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/PCM Transition State Geometry Optimization" + wB97M_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) wB97M_V_def2_TZVPPD_PCM_Unknown = "wB97M-V/def2-TZVPPD/PCM Unknown" wB97M_V_def2_TZVPPD_SMD_Force = "wB97M-V/def2-TZVPPD/SMD Force" - wB97M_V_def2_TZVPPD_SMD_Frequency_Analysis = "wB97M-V/def2-TZVPPD/SMD Frequency Analysis" - wB97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPPD_SMD_Frequency_Analysis = ( + "wB97M-V/def2-TZVPPD/SMD Frequency Analysis" + ) + wB97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPPD_SMD_Geometry_Optimization = "wB97M-V/def2-TZVPPD/SMD Geometry Optimization" + wB97M_V_def2_TZVPPD_SMD_Geometry_Optimization = ( + "wB97M-V/def2-TZVPPD/SMD Geometry Optimization" + ) wB97M_V_def2_TZVPPD_SMD_Single_Point = "wB97M-V/def2-TZVPPD/SMD Single Point" - wB97M_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/SMD Transition State Geometry Optimization" + wB97M_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) wB97M_V_def2_TZVPPD_SMD_Unknown = "wB97M-V/def2-TZVPPD/SMD Unknown" wB97M_V_def2_TZVPPD_VACUUM_Force = "wB97M-V/def2-TZVPPD/VACUUM Force" - wB97M_V_def2_TZVPPD_VACUUM_Frequency_Analysis = "wB97M-V/def2-TZVPPD/VACUUM Frequency Analysis" - wB97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "wB97M-V/def2-TZVPPD/VACUUM Frequency Analysis" + ) + wB97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPPD_VACUUM_Geometry_Optimization = "wB97M-V/def2-TZVPPD/VACUUM Geometry Optimization" + wB97M_V_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "wB97M-V/def2-TZVPPD/VACUUM Geometry Optimization" + ) wB97M_V_def2_TZVPPD_VACUUM_Single_Point = "wB97M-V/def2-TZVPPD/VACUUM Single Point" - wB97M_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) wB97M_V_def2_TZVPPD_VACUUM_Unknown = "wB97M-V/def2-TZVPPD/VACUUM Unknown" wB97M_V_def2_TZVPP_PCM_Force = "wB97M-V/def2-TZVPP/PCM Force" - wB97M_V_def2_TZVPP_PCM_Frequency_Analysis = "wB97M-V/def2-TZVPP/PCM Frequency Analysis" - wB97M_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPP_PCM_Frequency_Analysis = ( + "wB97M-V/def2-TZVPP/PCM Frequency Analysis" + ) + wB97M_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPP_PCM_Geometry_Optimization = "wB97M-V/def2-TZVPP/PCM Geometry Optimization" + wB97M_V_def2_TZVPP_PCM_Geometry_Optimization = ( + "wB97M-V/def2-TZVPP/PCM Geometry Optimization" + ) wB97M_V_def2_TZVPP_PCM_Single_Point = "wB97M-V/def2-TZVPP/PCM Single Point" - wB97M_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/PCM Transition State Geometry Optimization" + wB97M_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVPP/PCM Transition State Geometry Optimization" + ) wB97M_V_def2_TZVPP_PCM_Unknown = "wB97M-V/def2-TZVPP/PCM Unknown" wB97M_V_def2_TZVPP_SMD_Force = "wB97M-V/def2-TZVPP/SMD Force" - wB97M_V_def2_TZVPP_SMD_Frequency_Analysis = "wB97M-V/def2-TZVPP/SMD Frequency Analysis" - wB97M_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPP_SMD_Frequency_Analysis = ( + "wB97M-V/def2-TZVPP/SMD Frequency Analysis" + ) + wB97M_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPP_SMD_Geometry_Optimization = "wB97M-V/def2-TZVPP/SMD Geometry Optimization" + wB97M_V_def2_TZVPP_SMD_Geometry_Optimization = ( + "wB97M-V/def2-TZVPP/SMD Geometry Optimization" + ) wB97M_V_def2_TZVPP_SMD_Single_Point = "wB97M-V/def2-TZVPP/SMD Single Point" - wB97M_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/SMD Transition State Geometry Optimization" + wB97M_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVPP/SMD Transition State Geometry Optimization" + ) wB97M_V_def2_TZVPP_SMD_Unknown = "wB97M-V/def2-TZVPP/SMD Unknown" wB97M_V_def2_TZVPP_VACUUM_Force = "wB97M-V/def2-TZVPP/VACUUM Force" - wB97M_V_def2_TZVPP_VACUUM_Frequency_Analysis = "wB97M-V/def2-TZVPP/VACUUM Frequency Analysis" - wB97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "wB97M-V/def2-TZVPP/VACUUM Frequency Analysis" + ) + wB97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVPP_VACUUM_Geometry_Optimization = "wB97M-V/def2-TZVPP/VACUUM Geometry Optimization" + wB97M_V_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "wB97M-V/def2-TZVPP/VACUUM Geometry Optimization" + ) wB97M_V_def2_TZVPP_VACUUM_Single_Point = "wB97M-V/def2-TZVPP/VACUUM Single Point" - wB97M_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) wB97M_V_def2_TZVPP_VACUUM_Unknown = "wB97M-V/def2-TZVPP/VACUUM Unknown" wB97M_V_def2_TZVP_PCM_Force = "wB97M-V/def2-TZVP/PCM Force" - wB97M_V_def2_TZVP_PCM_Frequency_Analysis = "wB97M-V/def2-TZVP/PCM Frequency Analysis" - wB97M_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVP_PCM_Frequency_Analysis = ( + "wB97M-V/def2-TZVP/PCM Frequency Analysis" + ) + wB97M_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVP_PCM_Geometry_Optimization = "wB97M-V/def2-TZVP/PCM Geometry Optimization" + wB97M_V_def2_TZVP_PCM_Geometry_Optimization = ( + "wB97M-V/def2-TZVP/PCM Geometry Optimization" + ) wB97M_V_def2_TZVP_PCM_Single_Point = "wB97M-V/def2-TZVP/PCM Single Point" - wB97M_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/PCM Transition State Geometry Optimization" + wB97M_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVP/PCM Transition State Geometry Optimization" + ) wB97M_V_def2_TZVP_PCM_Unknown = "wB97M-V/def2-TZVP/PCM Unknown" wB97M_V_def2_TZVP_SMD_Force = "wB97M-V/def2-TZVP/SMD Force" - wB97M_V_def2_TZVP_SMD_Frequency_Analysis = "wB97M-V/def2-TZVP/SMD Frequency Analysis" - wB97M_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVP_SMD_Frequency_Analysis = ( + "wB97M-V/def2-TZVP/SMD Frequency Analysis" + ) + wB97M_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVP_SMD_Geometry_Optimization = "wB97M-V/def2-TZVP/SMD Geometry Optimization" + wB97M_V_def2_TZVP_SMD_Geometry_Optimization = ( + "wB97M-V/def2-TZVP/SMD Geometry Optimization" + ) wB97M_V_def2_TZVP_SMD_Single_Point = "wB97M-V/def2-TZVP/SMD Single Point" - wB97M_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/SMD Transition State Geometry Optimization" + wB97M_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVP/SMD Transition State Geometry Optimization" + ) wB97M_V_def2_TZVP_SMD_Unknown = "wB97M-V/def2-TZVP/SMD Unknown" wB97M_V_def2_TZVP_VACUUM_Force = "wB97M-V/def2-TZVP/VACUUM Force" - wB97M_V_def2_TZVP_VACUUM_Frequency_Analysis = "wB97M-V/def2-TZVP/VACUUM Frequency Analysis" - wB97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97M-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + wB97M_V_def2_TZVP_VACUUM_Frequency_Analysis = ( + "wB97M-V/def2-TZVP/VACUUM Frequency Analysis" + ) + wB97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97M-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) wB97M_V_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97M_V_def2_TZVP_VACUUM_Geometry_Optimization = "wB97M-V/def2-TZVP/VACUUM Geometry Optimization" + wB97M_V_def2_TZVP_VACUUM_Geometry_Optimization = ( + "wB97M-V/def2-TZVP/VACUUM Geometry Optimization" + ) wB97M_V_def2_TZVP_VACUUM_Single_Point = "wB97M-V/def2-TZVP/VACUUM Single Point" - wB97M_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "wB97M-V/def2-TZVP/VACUUM Transition State Geometry Optimization" + wB97M_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97M-V/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) wB97M_V_def2_TZVP_VACUUM_Unknown = "wB97M-V/def2-TZVP/VACUUM Unknown" wB97X_D3_6_31g_d_PCM_Force = "wB97X-D3/6-31g*/PCM Force" wB97X_D3_6_31g_d_PCM_Frequency_Analysis = "wB97X-D3/6-31g*/PCM Frequency Analysis" - wB97X_D3_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/6-31g*/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D3_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_6_31g_d_PCM_Geometry_Optimization = "wB97X-D3/6-31g*/PCM Geometry Optimization" + wB97X_D3_6_31g_d_PCM_Geometry_Optimization = ( + "wB97X-D3/6-31g*/PCM Geometry Optimization" + ) wB97X_D3_6_31g_d_PCM_Single_Point = "wB97X-D3/6-31g*/PCM Single Point" - wB97X_D3_6_31g_d_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/PCM Transition State Geometry Optimization" + wB97X_D3_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/6-31g*/PCM Transition State Geometry Optimization" + ) wB97X_D3_6_31g_d_PCM_Unknown = "wB97X-D3/6-31g*/PCM Unknown" wB97X_D3_6_31g_d_SMD_Force = "wB97X-D3/6-31g*/SMD Force" wB97X_D3_6_31g_d_SMD_Frequency_Analysis = "wB97X-D3/6-31g*/SMD Frequency Analysis" - wB97X_D3_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/6-31g*/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D3_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_6_31g_d_SMD_Geometry_Optimization = "wB97X-D3/6-31g*/SMD Geometry Optimization" + wB97X_D3_6_31g_d_SMD_Geometry_Optimization = ( + "wB97X-D3/6-31g*/SMD Geometry Optimization" + ) wB97X_D3_6_31g_d_SMD_Single_Point = "wB97X-D3/6-31g*/SMD Single Point" - wB97X_D3_6_31g_d_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/SMD Transition State Geometry Optimization" + wB97X_D3_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D3/6-31g*/SMD Transition State Geometry Optimization" + ) wB97X_D3_6_31g_d_SMD_Unknown = "wB97X-D3/6-31g*/SMD Unknown" wB97X_D3_6_31g_d_VACUUM_Force = "wB97X-D3/6-31g*/VACUUM Force" - wB97X_D3_6_31g_d_VACUUM_Frequency_Analysis = "wB97X-D3/6-31g*/VACUUM Frequency Analysis" - wB97X_D3_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_6_31g_d_VACUUM_Frequency_Analysis = ( + "wB97X-D3/6-31g*/VACUUM Frequency Analysis" + ) + wB97X_D3_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D3_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_6_31g_d_VACUUM_Geometry_Optimization = "wB97X-D3/6-31g*/VACUUM Geometry Optimization" + wB97X_D3_6_31g_d_VACUUM_Geometry_Optimization = ( + "wB97X-D3/6-31g*/VACUUM Geometry Optimization" + ) wB97X_D3_6_31g_d_VACUUM_Single_Point = "wB97X-D3/6-31g*/VACUUM Single Point" - wB97X_D3_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/6-31g*/VACUUM Transition State Geometry Optimization" + wB97X_D3_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/6-31g*/VACUUM Transition State Geometry Optimization" + ) wB97X_D3_6_31g_d_VACUUM_Unknown = "wB97X-D3/6-31g*/VACUUM Unknown" wB97X_D3_def2_QZVPD_PCM_Force = "wB97X-D3/def2-QZVPD/PCM Force" - wB97X_D3_def2_QZVPD_PCM_Frequency_Analysis = "wB97X-D3/def2-QZVPD/PCM Frequency Analysis" - wB97X_D3_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPD_PCM_Frequency_Analysis = ( + "wB97X-D3/def2-QZVPD/PCM Frequency Analysis" + ) + wB97X_D3_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPD_PCM_Geometry_Optimization = "wB97X-D3/def2-QZVPD/PCM Geometry Optimization" + wB97X_D3_def2_QZVPD_PCM_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPD/PCM Geometry Optimization" + ) wB97X_D3_def2_QZVPD_PCM_Single_Point = "wB97X-D3/def2-QZVPD/PCM Single Point" - wB97X_D3_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/PCM Transition State Geometry Optimization" + wB97X_D3_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPD/PCM Transition State Geometry Optimization" + ) wB97X_D3_def2_QZVPD_PCM_Unknown = "wB97X-D3/def2-QZVPD/PCM Unknown" wB97X_D3_def2_QZVPD_SMD_Force = "wB97X-D3/def2-QZVPD/SMD Force" - wB97X_D3_def2_QZVPD_SMD_Frequency_Analysis = "wB97X-D3/def2-QZVPD/SMD Frequency Analysis" - wB97X_D3_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPD_SMD_Frequency_Analysis = ( + "wB97X-D3/def2-QZVPD/SMD Frequency Analysis" + ) + wB97X_D3_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPD_SMD_Geometry_Optimization = "wB97X-D3/def2-QZVPD/SMD Geometry Optimization" + wB97X_D3_def2_QZVPD_SMD_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPD/SMD Geometry Optimization" + ) wB97X_D3_def2_QZVPD_SMD_Single_Point = "wB97X-D3/def2-QZVPD/SMD Single Point" - wB97X_D3_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/SMD Transition State Geometry Optimization" + wB97X_D3_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPD/SMD Transition State Geometry Optimization" + ) wB97X_D3_def2_QZVPD_SMD_Unknown = "wB97X-D3/def2-QZVPD/SMD Unknown" wB97X_D3_def2_QZVPD_VACUUM_Force = "wB97X-D3/def2-QZVPD/VACUUM Force" - wB97X_D3_def2_QZVPD_VACUUM_Frequency_Analysis = "wB97X-D3/def2-QZVPD/VACUUM Frequency Analysis" - wB97X_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "wB97X-D3/def2-QZVPD/VACUUM Frequency Analysis" + ) + wB97X_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPD_VACUUM_Geometry_Optimization = "wB97X-D3/def2-QZVPD/VACUUM Geometry Optimization" + wB97X_D3_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPD/VACUUM Geometry Optimization" + ) wB97X_D3_def2_QZVPD_VACUUM_Single_Point = "wB97X-D3/def2-QZVPD/VACUUM Single Point" - wB97X_D3_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPD/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) wB97X_D3_def2_QZVPD_VACUUM_Unknown = "wB97X-D3/def2-QZVPD/VACUUM Unknown" wB97X_D3_def2_QZVPPD_PCM_Force = "wB97X-D3/def2-QZVPPD/PCM Force" - wB97X_D3_def2_QZVPPD_PCM_Frequency_Analysis = "wB97X-D3/def2-QZVPPD/PCM Frequency Analysis" - wB97X_D3_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPPD_PCM_Frequency_Analysis = ( + "wB97X-D3/def2-QZVPPD/PCM Frequency Analysis" + ) + wB97X_D3_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPPD_PCM_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/PCM Geometry Optimization" + wB97X_D3_def2_QZVPPD_PCM_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPPD/PCM Geometry Optimization" + ) wB97X_D3_def2_QZVPPD_PCM_Single_Point = "wB97X-D3/def2-QZVPPD/PCM Single Point" - wB97X_D3_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/PCM Transition State Geometry Optimization" + wB97X_D3_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) wB97X_D3_def2_QZVPPD_PCM_Unknown = "wB97X-D3/def2-QZVPPD/PCM Unknown" wB97X_D3_def2_QZVPPD_SMD_Force = "wB97X-D3/def2-QZVPPD/SMD Force" - wB97X_D3_def2_QZVPPD_SMD_Frequency_Analysis = "wB97X-D3/def2-QZVPPD/SMD Frequency Analysis" - wB97X_D3_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPPD_SMD_Frequency_Analysis = ( + "wB97X-D3/def2-QZVPPD/SMD Frequency Analysis" + ) + wB97X_D3_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPPD_SMD_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/SMD Geometry Optimization" + wB97X_D3_def2_QZVPPD_SMD_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPPD/SMD Geometry Optimization" + ) wB97X_D3_def2_QZVPPD_SMD_Single_Point = "wB97X-D3/def2-QZVPPD/SMD Single Point" - wB97X_D3_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/SMD Transition State Geometry Optimization" + wB97X_D3_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) wB97X_D3_def2_QZVPPD_SMD_Unknown = "wB97X-D3/def2-QZVPPD/SMD Unknown" wB97X_D3_def2_QZVPPD_VACUUM_Force = "wB97X-D3/def2-QZVPPD/VACUUM Force" - wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Analysis = "wB97X-D3/def2-QZVPPD/VACUUM Frequency Analysis" - wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "wB97X-D3/def2-QZVPPD/VACUUM Frequency Analysis" + ) + wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_QZVPPD_VACUUM_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/VACUUM Geometry Optimization" - wB97X_D3_def2_QZVPPD_VACUUM_Single_Point = "wB97X-D3/def2-QZVPPD/VACUUM Single Point" - wB97X_D3_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPPD/VACUUM Geometry Optimization" + ) + wB97X_D3_def2_QZVPPD_VACUUM_Single_Point = ( + "wB97X-D3/def2-QZVPPD/VACUUM Single Point" + ) + wB97X_D3_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) wB97X_D3_def2_QZVPPD_VACUUM_Unknown = "wB97X-D3/def2-QZVPPD/VACUUM Unknown" wB97X_D3_def2_SVPD_PCM_Force = "wB97X-D3/def2-SVPD/PCM Force" - wB97X_D3_def2_SVPD_PCM_Frequency_Analysis = "wB97X-D3/def2-SVPD/PCM Frequency Analysis" - wB97X_D3_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_SVPD_PCM_Frequency_Analysis = ( + "wB97X-D3/def2-SVPD/PCM Frequency Analysis" + ) + wB97X_D3_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_SVPD_PCM_Geometry_Optimization = "wB97X-D3/def2-SVPD/PCM Geometry Optimization" + wB97X_D3_def2_SVPD_PCM_Geometry_Optimization = ( + "wB97X-D3/def2-SVPD/PCM Geometry Optimization" + ) wB97X_D3_def2_SVPD_PCM_Single_Point = "wB97X-D3/def2-SVPD/PCM Single Point" - wB97X_D3_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/PCM Transition State Geometry Optimization" + wB97X_D3_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-SVPD/PCM Transition State Geometry Optimization" + ) wB97X_D3_def2_SVPD_PCM_Unknown = "wB97X-D3/def2-SVPD/PCM Unknown" wB97X_D3_def2_SVPD_SMD_Force = "wB97X-D3/def2-SVPD/SMD Force" - wB97X_D3_def2_SVPD_SMD_Frequency_Analysis = "wB97X-D3/def2-SVPD/SMD Frequency Analysis" - wB97X_D3_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_SVPD_SMD_Frequency_Analysis = ( + "wB97X-D3/def2-SVPD/SMD Frequency Analysis" + ) + wB97X_D3_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_SVPD_SMD_Geometry_Optimization = "wB97X-D3/def2-SVPD/SMD Geometry Optimization" + wB97X_D3_def2_SVPD_SMD_Geometry_Optimization = ( + "wB97X-D3/def2-SVPD/SMD Geometry Optimization" + ) wB97X_D3_def2_SVPD_SMD_Single_Point = "wB97X-D3/def2-SVPD/SMD Single Point" - wB97X_D3_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/SMD Transition State Geometry Optimization" + wB97X_D3_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-SVPD/SMD Transition State Geometry Optimization" + ) wB97X_D3_def2_SVPD_SMD_Unknown = "wB97X-D3/def2-SVPD/SMD Unknown" wB97X_D3_def2_SVPD_VACUUM_Force = "wB97X-D3/def2-SVPD/VACUUM Force" - wB97X_D3_def2_SVPD_VACUUM_Frequency_Analysis = "wB97X-D3/def2-SVPD/VACUUM Frequency Analysis" - wB97X_D3_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_SVPD_VACUUM_Frequency_Analysis = ( + "wB97X-D3/def2-SVPD/VACUUM Frequency Analysis" + ) + wB97X_D3_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_SVPD_VACUUM_Geometry_Optimization = "wB97X-D3/def2-SVPD/VACUUM Geometry Optimization" + wB97X_D3_def2_SVPD_VACUUM_Geometry_Optimization = ( + "wB97X-D3/def2-SVPD/VACUUM Geometry Optimization" + ) wB97X_D3_def2_SVPD_VACUUM_Single_Point = "wB97X-D3/def2-SVPD/VACUUM Single Point" - wB97X_D3_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-SVPD/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) wB97X_D3_def2_SVPD_VACUUM_Unknown = "wB97X-D3/def2-SVPD/VACUUM Unknown" wB97X_D3_def2_TZVPD_PCM_Force = "wB97X-D3/def2-TZVPD/PCM Force" - wB97X_D3_def2_TZVPD_PCM_Frequency_Analysis = "wB97X-D3/def2-TZVPD/PCM Frequency Analysis" - wB97X_D3_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPD_PCM_Frequency_Analysis = ( + "wB97X-D3/def2-TZVPD/PCM Frequency Analysis" + ) + wB97X_D3_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPD_PCM_Geometry_Optimization = "wB97X-D3/def2-TZVPD/PCM Geometry Optimization" + wB97X_D3_def2_TZVPD_PCM_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPD/PCM Geometry Optimization" + ) wB97X_D3_def2_TZVPD_PCM_Single_Point = "wB97X-D3/def2-TZVPD/PCM Single Point" - wB97X_D3_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/PCM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPD/PCM Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVPD_PCM_Unknown = "wB97X-D3/def2-TZVPD/PCM Unknown" wB97X_D3_def2_TZVPD_SMD_Force = "wB97X-D3/def2-TZVPD/SMD Force" - wB97X_D3_def2_TZVPD_SMD_Frequency_Analysis = "wB97X-D3/def2-TZVPD/SMD Frequency Analysis" - wB97X_D3_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPD_SMD_Frequency_Analysis = ( + "wB97X-D3/def2-TZVPD/SMD Frequency Analysis" + ) + wB97X_D3_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPD_SMD_Geometry_Optimization = "wB97X-D3/def2-TZVPD/SMD Geometry Optimization" + wB97X_D3_def2_TZVPD_SMD_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPD/SMD Geometry Optimization" + ) wB97X_D3_def2_TZVPD_SMD_Single_Point = "wB97X-D3/def2-TZVPD/SMD Single Point" - wB97X_D3_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/SMD Transition State Geometry Optimization" + wB97X_D3_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPD/SMD Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVPD_SMD_Unknown = "wB97X-D3/def2-TZVPD/SMD Unknown" wB97X_D3_def2_TZVPD_VACUUM_Force = "wB97X-D3/def2-TZVPD/VACUUM Force" - wB97X_D3_def2_TZVPD_VACUUM_Frequency_Analysis = "wB97X-D3/def2-TZVPD/VACUUM Frequency Analysis" - wB97X_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "wB97X-D3/def2-TZVPD/VACUUM Frequency Analysis" + ) + wB97X_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPD_VACUUM_Geometry_Optimization = "wB97X-D3/def2-TZVPD/VACUUM Geometry Optimization" + wB97X_D3_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPD/VACUUM Geometry Optimization" + ) wB97X_D3_def2_TZVPD_VACUUM_Single_Point = "wB97X-D3/def2-TZVPD/VACUUM Single Point" - wB97X_D3_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPD/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVPD_VACUUM_Unknown = "wB97X-D3/def2-TZVPD/VACUUM Unknown" wB97X_D3_def2_TZVPPD_PCM_Force = "wB97X-D3/def2-TZVPPD/PCM Force" - wB97X_D3_def2_TZVPPD_PCM_Frequency_Analysis = "wB97X-D3/def2-TZVPPD/PCM Frequency Analysis" - wB97X_D3_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPPD_PCM_Frequency_Analysis = ( + "wB97X-D3/def2-TZVPPD/PCM Frequency Analysis" + ) + wB97X_D3_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPPD_PCM_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/PCM Geometry Optimization" + wB97X_D3_def2_TZVPPD_PCM_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPPD/PCM Geometry Optimization" + ) wB97X_D3_def2_TZVPPD_PCM_Single_Point = "wB97X-D3/def2-TZVPPD/PCM Single Point" - wB97X_D3_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/PCM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVPPD_PCM_Unknown = "wB97X-D3/def2-TZVPPD/PCM Unknown" wB97X_D3_def2_TZVPPD_SMD_Force = "wB97X-D3/def2-TZVPPD/SMD Force" - wB97X_D3_def2_TZVPPD_SMD_Frequency_Analysis = "wB97X-D3/def2-TZVPPD/SMD Frequency Analysis" - wB97X_D3_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPPD_SMD_Frequency_Analysis = ( + "wB97X-D3/def2-TZVPPD/SMD Frequency Analysis" + ) + wB97X_D3_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPPD_SMD_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/SMD Geometry Optimization" + wB97X_D3_def2_TZVPPD_SMD_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPPD/SMD Geometry Optimization" + ) wB97X_D3_def2_TZVPPD_SMD_Single_Point = "wB97X-D3/def2-TZVPPD/SMD Single Point" - wB97X_D3_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/SMD Transition State Geometry Optimization" + wB97X_D3_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVPPD_SMD_Unknown = "wB97X-D3/def2-TZVPPD/SMD Unknown" wB97X_D3_def2_TZVPPD_VACUUM_Force = "wB97X-D3/def2-TZVPPD/VACUUM Force" - wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Analysis = "wB97X-D3/def2-TZVPPD/VACUUM Frequency Analysis" - wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "wB97X-D3/def2-TZVPPD/VACUUM Frequency Analysis" + ) + wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPPD_VACUUM_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/VACUUM Geometry Optimization" - wB97X_D3_def2_TZVPPD_VACUUM_Single_Point = "wB97X-D3/def2-TZVPPD/VACUUM Single Point" - wB97X_D3_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPPD/VACUUM Geometry Optimization" + ) + wB97X_D3_def2_TZVPPD_VACUUM_Single_Point = ( + "wB97X-D3/def2-TZVPPD/VACUUM Single Point" + ) + wB97X_D3_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVPPD_VACUUM_Unknown = "wB97X-D3/def2-TZVPPD/VACUUM Unknown" wB97X_D3_def2_TZVPP_PCM_Force = "wB97X-D3/def2-TZVPP/PCM Force" - wB97X_D3_def2_TZVPP_PCM_Frequency_Analysis = "wB97X-D3/def2-TZVPP/PCM Frequency Analysis" - wB97X_D3_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPP_PCM_Frequency_Analysis = ( + "wB97X-D3/def2-TZVPP/PCM Frequency Analysis" + ) + wB97X_D3_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPP_PCM_Geometry_Optimization = "wB97X-D3/def2-TZVPP/PCM Geometry Optimization" + wB97X_D3_def2_TZVPP_PCM_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPP/PCM Geometry Optimization" + ) wB97X_D3_def2_TZVPP_PCM_Single_Point = "wB97X-D3/def2-TZVPP/PCM Single Point" - wB97X_D3_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/PCM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPP/PCM Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVPP_PCM_Unknown = "wB97X-D3/def2-TZVPP/PCM Unknown" wB97X_D3_def2_TZVPP_SMD_Force = "wB97X-D3/def2-TZVPP/SMD Force" - wB97X_D3_def2_TZVPP_SMD_Frequency_Analysis = "wB97X-D3/def2-TZVPP/SMD Frequency Analysis" - wB97X_D3_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPP_SMD_Frequency_Analysis = ( + "wB97X-D3/def2-TZVPP/SMD Frequency Analysis" + ) + wB97X_D3_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPP_SMD_Geometry_Optimization = "wB97X-D3/def2-TZVPP/SMD Geometry Optimization" + wB97X_D3_def2_TZVPP_SMD_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPP/SMD Geometry Optimization" + ) wB97X_D3_def2_TZVPP_SMD_Single_Point = "wB97X-D3/def2-TZVPP/SMD Single Point" - wB97X_D3_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/SMD Transition State Geometry Optimization" + wB97X_D3_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPP/SMD Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVPP_SMD_Unknown = "wB97X-D3/def2-TZVPP/SMD Unknown" wB97X_D3_def2_TZVPP_VACUUM_Force = "wB97X-D3/def2-TZVPP/VACUUM Force" - wB97X_D3_def2_TZVPP_VACUUM_Frequency_Analysis = "wB97X-D3/def2-TZVPP/VACUUM Frequency Analysis" - wB97X_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "wB97X-D3/def2-TZVPP/VACUUM Frequency Analysis" + ) + wB97X_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVPP_VACUUM_Geometry_Optimization = "wB97X-D3/def2-TZVPP/VACUUM Geometry Optimization" + wB97X_D3_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPP/VACUUM Geometry Optimization" + ) wB97X_D3_def2_TZVPP_VACUUM_Single_Point = "wB97X-D3/def2-TZVPP/VACUUM Single Point" - wB97X_D3_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVPP/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVPP_VACUUM_Unknown = "wB97X-D3/def2-TZVPP/VACUUM Unknown" wB97X_D3_def2_TZVP_PCM_Force = "wB97X-D3/def2-TZVP/PCM Force" - wB97X_D3_def2_TZVP_PCM_Frequency_Analysis = "wB97X-D3/def2-TZVP/PCM Frequency Analysis" - wB97X_D3_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVP_PCM_Frequency_Analysis = ( + "wB97X-D3/def2-TZVP/PCM Frequency Analysis" + ) + wB97X_D3_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVP_PCM_Geometry_Optimization = "wB97X-D3/def2-TZVP/PCM Geometry Optimization" + wB97X_D3_def2_TZVP_PCM_Geometry_Optimization = ( + "wB97X-D3/def2-TZVP/PCM Geometry Optimization" + ) wB97X_D3_def2_TZVP_PCM_Single_Point = "wB97X-D3/def2-TZVP/PCM Single Point" - wB97X_D3_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/PCM Transition State Geometry Optimization" + wB97X_D3_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVP/PCM Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVP_PCM_Unknown = "wB97X-D3/def2-TZVP/PCM Unknown" wB97X_D3_def2_TZVP_SMD_Force = "wB97X-D3/def2-TZVP/SMD Force" - wB97X_D3_def2_TZVP_SMD_Frequency_Analysis = "wB97X-D3/def2-TZVP/SMD Frequency Analysis" - wB97X_D3_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVP_SMD_Frequency_Analysis = ( + "wB97X-D3/def2-TZVP/SMD Frequency Analysis" + ) + wB97X_D3_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVP_SMD_Geometry_Optimization = "wB97X-D3/def2-TZVP/SMD Geometry Optimization" + wB97X_D3_def2_TZVP_SMD_Geometry_Optimization = ( + "wB97X-D3/def2-TZVP/SMD Geometry Optimization" + ) wB97X_D3_def2_TZVP_SMD_Single_Point = "wB97X-D3/def2-TZVP/SMD Single Point" - wB97X_D3_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/SMD Transition State Geometry Optimization" + wB97X_D3_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVP/SMD Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVP_SMD_Unknown = "wB97X-D3/def2-TZVP/SMD Unknown" wB97X_D3_def2_TZVP_VACUUM_Force = "wB97X-D3/def2-TZVP/VACUUM Force" - wB97X_D3_def2_TZVP_VACUUM_Frequency_Analysis = "wB97X-D3/def2-TZVP/VACUUM Frequency Analysis" - wB97X_D3_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D3/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D3_def2_TZVP_VACUUM_Frequency_Analysis = ( + "wB97X-D3/def2-TZVP/VACUUM Frequency Analysis" + ) + wB97X_D3_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D3/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D3_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D3_def2_TZVP_VACUUM_Geometry_Optimization = "wB97X-D3/def2-TZVP/VACUUM Geometry Optimization" + wB97X_D3_def2_TZVP_VACUUM_Geometry_Optimization = ( + "wB97X-D3/def2-TZVP/VACUUM Geometry Optimization" + ) wB97X_D3_def2_TZVP_VACUUM_Single_Point = "wB97X-D3/def2-TZVP/VACUUM Single Point" - wB97X_D3_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D3/def2-TZVP/VACUUM Transition State Geometry Optimization" + wB97X_D3_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D3/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) wB97X_D3_def2_TZVP_VACUUM_Unknown = "wB97X-D3/def2-TZVP/VACUUM Unknown" wB97X_D_6_31g_d_PCM_Force = "wB97X-D/6-31g*/PCM Force" wB97X_D_6_31g_d_PCM_Frequency_Analysis = "wB97X-D/6-31g*/PCM Frequency Analysis" - wB97X_D_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/6-31g*/PCM Frequency Flattening Geometry Optimization" - wB97X_D_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_6_31g_d_PCM_Geometry_Optimization = "wB97X-D/6-31g*/PCM Geometry Optimization" + wB97X_D_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) + wB97X_D_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "wB97X-D/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + ) + wB97X_D_6_31g_d_PCM_Geometry_Optimization = ( + "wB97X-D/6-31g*/PCM Geometry Optimization" + ) wB97X_D_6_31g_d_PCM_Single_Point = "wB97X-D/6-31g*/PCM Single Point" - wB97X_D_6_31g_d_PCM_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/PCM Transition State Geometry Optimization" + wB97X_D_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D/6-31g*/PCM Transition State Geometry Optimization" + ) wB97X_D_6_31g_d_PCM_Unknown = "wB97X-D/6-31g*/PCM Unknown" wB97X_D_6_31g_d_SMD_Force = "wB97X-D/6-31g*/SMD Force" wB97X_D_6_31g_d_SMD_Frequency_Analysis = "wB97X-D/6-31g*/SMD Frequency Analysis" - wB97X_D_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/6-31g*/SMD Frequency Flattening Geometry Optimization" - wB97X_D_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_6_31g_d_SMD_Geometry_Optimization = "wB97X-D/6-31g*/SMD Geometry Optimization" + wB97X_D_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) + wB97X_D_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "wB97X-D/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + ) + wB97X_D_6_31g_d_SMD_Geometry_Optimization = ( + "wB97X-D/6-31g*/SMD Geometry Optimization" + ) wB97X_D_6_31g_d_SMD_Single_Point = "wB97X-D/6-31g*/SMD Single Point" - wB97X_D_6_31g_d_SMD_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/SMD Transition State Geometry Optimization" + wB97X_D_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D/6-31g*/SMD Transition State Geometry Optimization" + ) wB97X_D_6_31g_d_SMD_Unknown = "wB97X-D/6-31g*/SMD Unknown" wB97X_D_6_31g_d_VACUUM_Force = "wB97X-D/6-31g*/VACUUM Force" - wB97X_D_6_31g_d_VACUUM_Frequency_Analysis = "wB97X-D/6-31g*/VACUUM Frequency Analysis" - wB97X_D_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_6_31g_d_VACUUM_Frequency_Analysis = ( + "wB97X-D/6-31g*/VACUUM Frequency Analysis" + ) + wB97X_D_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_6_31g_d_VACUUM_Geometry_Optimization = "wB97X-D/6-31g*/VACUUM Geometry Optimization" + wB97X_D_6_31g_d_VACUUM_Geometry_Optimization = ( + "wB97X-D/6-31g*/VACUUM Geometry Optimization" + ) wB97X_D_6_31g_d_VACUUM_Single_Point = "wB97X-D/6-31g*/VACUUM Single Point" - wB97X_D_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/6-31g*/VACUUM Transition State Geometry Optimization" + wB97X_D_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D/6-31g*/VACUUM Transition State Geometry Optimization" + ) wB97X_D_6_31g_d_VACUUM_Unknown = "wB97X-D/6-31g*/VACUUM Unknown" wB97X_D_def2_QZVPD_PCM_Force = "wB97X-D/def2-QZVPD/PCM Force" - wB97X_D_def2_QZVPD_PCM_Frequency_Analysis = "wB97X-D/def2-QZVPD/PCM Frequency Analysis" - wB97X_D_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPD_PCM_Frequency_Analysis = ( + "wB97X-D/def2-QZVPD/PCM Frequency Analysis" + ) + wB97X_D_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPD_PCM_Geometry_Optimization = "wB97X-D/def2-QZVPD/PCM Geometry Optimization" + wB97X_D_def2_QZVPD_PCM_Geometry_Optimization = ( + "wB97X-D/def2-QZVPD/PCM Geometry Optimization" + ) wB97X_D_def2_QZVPD_PCM_Single_Point = "wB97X-D/def2-QZVPD/PCM Single Point" - wB97X_D_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/PCM Transition State Geometry Optimization" + wB97X_D_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-QZVPD/PCM Transition State Geometry Optimization" + ) wB97X_D_def2_QZVPD_PCM_Unknown = "wB97X-D/def2-QZVPD/PCM Unknown" wB97X_D_def2_QZVPD_SMD_Force = "wB97X-D/def2-QZVPD/SMD Force" - wB97X_D_def2_QZVPD_SMD_Frequency_Analysis = "wB97X-D/def2-QZVPD/SMD Frequency Analysis" - wB97X_D_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPD_SMD_Frequency_Analysis = ( + "wB97X-D/def2-QZVPD/SMD Frequency Analysis" + ) + wB97X_D_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPD_SMD_Geometry_Optimization = "wB97X-D/def2-QZVPD/SMD Geometry Optimization" + wB97X_D_def2_QZVPD_SMD_Geometry_Optimization = ( + "wB97X-D/def2-QZVPD/SMD Geometry Optimization" + ) wB97X_D_def2_QZVPD_SMD_Single_Point = "wB97X-D/def2-QZVPD/SMD Single Point" - wB97X_D_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/SMD Transition State Geometry Optimization" + wB97X_D_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-QZVPD/SMD Transition State Geometry Optimization" + ) wB97X_D_def2_QZVPD_SMD_Unknown = "wB97X-D/def2-QZVPD/SMD Unknown" wB97X_D_def2_QZVPD_VACUUM_Force = "wB97X-D/def2-QZVPD/VACUUM Force" - wB97X_D_def2_QZVPD_VACUUM_Frequency_Analysis = "wB97X-D/def2-QZVPD/VACUUM Frequency Analysis" - wB97X_D_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "wB97X-D/def2-QZVPD/VACUUM Frequency Analysis" + ) + wB97X_D_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPD_VACUUM_Geometry_Optimization = "wB97X-D/def2-QZVPD/VACUUM Geometry Optimization" + wB97X_D_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "wB97X-D/def2-QZVPD/VACUUM Geometry Optimization" + ) wB97X_D_def2_QZVPD_VACUUM_Single_Point = "wB97X-D/def2-QZVPD/VACUUM Single Point" - wB97X_D_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPD/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) wB97X_D_def2_QZVPD_VACUUM_Unknown = "wB97X-D/def2-QZVPD/VACUUM Unknown" wB97X_D_def2_QZVPPD_PCM_Force = "wB97X-D/def2-QZVPPD/PCM Force" - wB97X_D_def2_QZVPPD_PCM_Frequency_Analysis = "wB97X-D/def2-QZVPPD/PCM Frequency Analysis" - wB97X_D_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPPD_PCM_Frequency_Analysis = ( + "wB97X-D/def2-QZVPPD/PCM Frequency Analysis" + ) + wB97X_D_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPPD_PCM_Geometry_Optimization = "wB97X-D/def2-QZVPPD/PCM Geometry Optimization" + wB97X_D_def2_QZVPPD_PCM_Geometry_Optimization = ( + "wB97X-D/def2-QZVPPD/PCM Geometry Optimization" + ) wB97X_D_def2_QZVPPD_PCM_Single_Point = "wB97X-D/def2-QZVPPD/PCM Single Point" - wB97X_D_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/PCM Transition State Geometry Optimization" + wB97X_D_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) wB97X_D_def2_QZVPPD_PCM_Unknown = "wB97X-D/def2-QZVPPD/PCM Unknown" wB97X_D_def2_QZVPPD_SMD_Force = "wB97X-D/def2-QZVPPD/SMD Force" - wB97X_D_def2_QZVPPD_SMD_Frequency_Analysis = "wB97X-D/def2-QZVPPD/SMD Frequency Analysis" - wB97X_D_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPPD_SMD_Frequency_Analysis = ( + "wB97X-D/def2-QZVPPD/SMD Frequency Analysis" + ) + wB97X_D_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPPD_SMD_Geometry_Optimization = "wB97X-D/def2-QZVPPD/SMD Geometry Optimization" + wB97X_D_def2_QZVPPD_SMD_Geometry_Optimization = ( + "wB97X-D/def2-QZVPPD/SMD Geometry Optimization" + ) wB97X_D_def2_QZVPPD_SMD_Single_Point = "wB97X-D/def2-QZVPPD/SMD Single Point" - wB97X_D_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/SMD Transition State Geometry Optimization" + wB97X_D_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) wB97X_D_def2_QZVPPD_SMD_Unknown = "wB97X-D/def2-QZVPPD/SMD Unknown" wB97X_D_def2_QZVPPD_VACUUM_Force = "wB97X-D/def2-QZVPPD/VACUUM Force" - wB97X_D_def2_QZVPPD_VACUUM_Frequency_Analysis = "wB97X-D/def2-QZVPPD/VACUUM Frequency Analysis" - wB97X_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "wB97X-D/def2-QZVPPD/VACUUM Frequency Analysis" + ) + wB97X_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_QZVPPD_VACUUM_Geometry_Optimization = "wB97X-D/def2-QZVPPD/VACUUM Geometry Optimization" + wB97X_D_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "wB97X-D/def2-QZVPPD/VACUUM Geometry Optimization" + ) wB97X_D_def2_QZVPPD_VACUUM_Single_Point = "wB97X-D/def2-QZVPPD/VACUUM Single Point" - wB97X_D_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) wB97X_D_def2_QZVPPD_VACUUM_Unknown = "wB97X-D/def2-QZVPPD/VACUUM Unknown" wB97X_D_def2_SVPD_PCM_Force = "wB97X-D/def2-SVPD/PCM Force" - wB97X_D_def2_SVPD_PCM_Frequency_Analysis = "wB97X-D/def2-SVPD/PCM Frequency Analysis" - wB97X_D_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_SVPD_PCM_Frequency_Analysis = ( + "wB97X-D/def2-SVPD/PCM Frequency Analysis" + ) + wB97X_D_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_SVPD_PCM_Geometry_Optimization = "wB97X-D/def2-SVPD/PCM Geometry Optimization" + wB97X_D_def2_SVPD_PCM_Geometry_Optimization = ( + "wB97X-D/def2-SVPD/PCM Geometry Optimization" + ) wB97X_D_def2_SVPD_PCM_Single_Point = "wB97X-D/def2-SVPD/PCM Single Point" - wB97X_D_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/PCM Transition State Geometry Optimization" + wB97X_D_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-SVPD/PCM Transition State Geometry Optimization" + ) wB97X_D_def2_SVPD_PCM_Unknown = "wB97X-D/def2-SVPD/PCM Unknown" wB97X_D_def2_SVPD_SMD_Force = "wB97X-D/def2-SVPD/SMD Force" - wB97X_D_def2_SVPD_SMD_Frequency_Analysis = "wB97X-D/def2-SVPD/SMD Frequency Analysis" - wB97X_D_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_SVPD_SMD_Frequency_Analysis = ( + "wB97X-D/def2-SVPD/SMD Frequency Analysis" + ) + wB97X_D_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_SVPD_SMD_Geometry_Optimization = "wB97X-D/def2-SVPD/SMD Geometry Optimization" + wB97X_D_def2_SVPD_SMD_Geometry_Optimization = ( + "wB97X-D/def2-SVPD/SMD Geometry Optimization" + ) wB97X_D_def2_SVPD_SMD_Single_Point = "wB97X-D/def2-SVPD/SMD Single Point" - wB97X_D_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/SMD Transition State Geometry Optimization" + wB97X_D_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-SVPD/SMD Transition State Geometry Optimization" + ) wB97X_D_def2_SVPD_SMD_Unknown = "wB97X-D/def2-SVPD/SMD Unknown" wB97X_D_def2_SVPD_VACUUM_Force = "wB97X-D/def2-SVPD/VACUUM Force" - wB97X_D_def2_SVPD_VACUUM_Frequency_Analysis = "wB97X-D/def2-SVPD/VACUUM Frequency Analysis" - wB97X_D_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_SVPD_VACUUM_Frequency_Analysis = ( + "wB97X-D/def2-SVPD/VACUUM Frequency Analysis" + ) + wB97X_D_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_SVPD_VACUUM_Geometry_Optimization = "wB97X-D/def2-SVPD/VACUUM Geometry Optimization" + wB97X_D_def2_SVPD_VACUUM_Geometry_Optimization = ( + "wB97X-D/def2-SVPD/VACUUM Geometry Optimization" + ) wB97X_D_def2_SVPD_VACUUM_Single_Point = "wB97X-D/def2-SVPD/VACUUM Single Point" - wB97X_D_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-SVPD/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) wB97X_D_def2_SVPD_VACUUM_Unknown = "wB97X-D/def2-SVPD/VACUUM Unknown" wB97X_D_def2_TZVPD_PCM_Force = "wB97X-D/def2-TZVPD/PCM Force" - wB97X_D_def2_TZVPD_PCM_Frequency_Analysis = "wB97X-D/def2-TZVPD/PCM Frequency Analysis" - wB97X_D_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPD_PCM_Frequency_Analysis = ( + "wB97X-D/def2-TZVPD/PCM Frequency Analysis" + ) + wB97X_D_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPD_PCM_Geometry_Optimization = "wB97X-D/def2-TZVPD/PCM Geometry Optimization" + wB97X_D_def2_TZVPD_PCM_Geometry_Optimization = ( + "wB97X-D/def2-TZVPD/PCM Geometry Optimization" + ) wB97X_D_def2_TZVPD_PCM_Single_Point = "wB97X-D/def2-TZVPD/PCM Single Point" - wB97X_D_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/PCM Transition State Geometry Optimization" + wB97X_D_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVPD/PCM Transition State Geometry Optimization" + ) wB97X_D_def2_TZVPD_PCM_Unknown = "wB97X-D/def2-TZVPD/PCM Unknown" wB97X_D_def2_TZVPD_SMD_Force = "wB97X-D/def2-TZVPD/SMD Force" - wB97X_D_def2_TZVPD_SMD_Frequency_Analysis = "wB97X-D/def2-TZVPD/SMD Frequency Analysis" - wB97X_D_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPD_SMD_Frequency_Analysis = ( + "wB97X-D/def2-TZVPD/SMD Frequency Analysis" + ) + wB97X_D_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPD_SMD_Geometry_Optimization = "wB97X-D/def2-TZVPD/SMD Geometry Optimization" + wB97X_D_def2_TZVPD_SMD_Geometry_Optimization = ( + "wB97X-D/def2-TZVPD/SMD Geometry Optimization" + ) wB97X_D_def2_TZVPD_SMD_Single_Point = "wB97X-D/def2-TZVPD/SMD Single Point" - wB97X_D_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/SMD Transition State Geometry Optimization" + wB97X_D_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVPD/SMD Transition State Geometry Optimization" + ) wB97X_D_def2_TZVPD_SMD_Unknown = "wB97X-D/def2-TZVPD/SMD Unknown" wB97X_D_def2_TZVPD_VACUUM_Force = "wB97X-D/def2-TZVPD/VACUUM Force" - wB97X_D_def2_TZVPD_VACUUM_Frequency_Analysis = "wB97X-D/def2-TZVPD/VACUUM Frequency Analysis" - wB97X_D_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "wB97X-D/def2-TZVPD/VACUUM Frequency Analysis" + ) + wB97X_D_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPD_VACUUM_Geometry_Optimization = "wB97X-D/def2-TZVPD/VACUUM Geometry Optimization" + wB97X_D_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "wB97X-D/def2-TZVPD/VACUUM Geometry Optimization" + ) wB97X_D_def2_TZVPD_VACUUM_Single_Point = "wB97X-D/def2-TZVPD/VACUUM Single Point" - wB97X_D_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPD/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) wB97X_D_def2_TZVPD_VACUUM_Unknown = "wB97X-D/def2-TZVPD/VACUUM Unknown" wB97X_D_def2_TZVPPD_PCM_Force = "wB97X-D/def2-TZVPPD/PCM Force" - wB97X_D_def2_TZVPPD_PCM_Frequency_Analysis = "wB97X-D/def2-TZVPPD/PCM Frequency Analysis" - wB97X_D_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPPD_PCM_Frequency_Analysis = ( + "wB97X-D/def2-TZVPPD/PCM Frequency Analysis" + ) + wB97X_D_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPPD_PCM_Geometry_Optimization = "wB97X-D/def2-TZVPPD/PCM Geometry Optimization" + wB97X_D_def2_TZVPPD_PCM_Geometry_Optimization = ( + "wB97X-D/def2-TZVPPD/PCM Geometry Optimization" + ) wB97X_D_def2_TZVPPD_PCM_Single_Point = "wB97X-D/def2-TZVPPD/PCM Single Point" - wB97X_D_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/PCM Transition State Geometry Optimization" + wB97X_D_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) wB97X_D_def2_TZVPPD_PCM_Unknown = "wB97X-D/def2-TZVPPD/PCM Unknown" wB97X_D_def2_TZVPPD_SMD_Force = "wB97X-D/def2-TZVPPD/SMD Force" - wB97X_D_def2_TZVPPD_SMD_Frequency_Analysis = "wB97X-D/def2-TZVPPD/SMD Frequency Analysis" - wB97X_D_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPPD_SMD_Frequency_Analysis = ( + "wB97X-D/def2-TZVPPD/SMD Frequency Analysis" + ) + wB97X_D_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPPD_SMD_Geometry_Optimization = "wB97X-D/def2-TZVPPD/SMD Geometry Optimization" + wB97X_D_def2_TZVPPD_SMD_Geometry_Optimization = ( + "wB97X-D/def2-TZVPPD/SMD Geometry Optimization" + ) wB97X_D_def2_TZVPPD_SMD_Single_Point = "wB97X-D/def2-TZVPPD/SMD Single Point" - wB97X_D_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/SMD Transition State Geometry Optimization" + wB97X_D_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) wB97X_D_def2_TZVPPD_SMD_Unknown = "wB97X-D/def2-TZVPPD/SMD Unknown" wB97X_D_def2_TZVPPD_VACUUM_Force = "wB97X-D/def2-TZVPPD/VACUUM Force" - wB97X_D_def2_TZVPPD_VACUUM_Frequency_Analysis = "wB97X-D/def2-TZVPPD/VACUUM Frequency Analysis" - wB97X_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "wB97X-D/def2-TZVPPD/VACUUM Frequency Analysis" + ) + wB97X_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPPD_VACUUM_Geometry_Optimization = "wB97X-D/def2-TZVPPD/VACUUM Geometry Optimization" + wB97X_D_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "wB97X-D/def2-TZVPPD/VACUUM Geometry Optimization" + ) wB97X_D_def2_TZVPPD_VACUUM_Single_Point = "wB97X-D/def2-TZVPPD/VACUUM Single Point" - wB97X_D_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) wB97X_D_def2_TZVPPD_VACUUM_Unknown = "wB97X-D/def2-TZVPPD/VACUUM Unknown" wB97X_D_def2_TZVPP_PCM_Force = "wB97X-D/def2-TZVPP/PCM Force" - wB97X_D_def2_TZVPP_PCM_Frequency_Analysis = "wB97X-D/def2-TZVPP/PCM Frequency Analysis" - wB97X_D_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPP_PCM_Frequency_Analysis = ( + "wB97X-D/def2-TZVPP/PCM Frequency Analysis" + ) + wB97X_D_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPP_PCM_Geometry_Optimization = "wB97X-D/def2-TZVPP/PCM Geometry Optimization" + wB97X_D_def2_TZVPP_PCM_Geometry_Optimization = ( + "wB97X-D/def2-TZVPP/PCM Geometry Optimization" + ) wB97X_D_def2_TZVPP_PCM_Single_Point = "wB97X-D/def2-TZVPP/PCM Single Point" - wB97X_D_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/PCM Transition State Geometry Optimization" + wB97X_D_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVPP/PCM Transition State Geometry Optimization" + ) wB97X_D_def2_TZVPP_PCM_Unknown = "wB97X-D/def2-TZVPP/PCM Unknown" wB97X_D_def2_TZVPP_SMD_Force = "wB97X-D/def2-TZVPP/SMD Force" - wB97X_D_def2_TZVPP_SMD_Frequency_Analysis = "wB97X-D/def2-TZVPP/SMD Frequency Analysis" - wB97X_D_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPP_SMD_Frequency_Analysis = ( + "wB97X-D/def2-TZVPP/SMD Frequency Analysis" + ) + wB97X_D_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPP_SMD_Geometry_Optimization = "wB97X-D/def2-TZVPP/SMD Geometry Optimization" + wB97X_D_def2_TZVPP_SMD_Geometry_Optimization = ( + "wB97X-D/def2-TZVPP/SMD Geometry Optimization" + ) wB97X_D_def2_TZVPP_SMD_Single_Point = "wB97X-D/def2-TZVPP/SMD Single Point" - wB97X_D_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/SMD Transition State Geometry Optimization" + wB97X_D_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVPP/SMD Transition State Geometry Optimization" + ) wB97X_D_def2_TZVPP_SMD_Unknown = "wB97X-D/def2-TZVPP/SMD Unknown" wB97X_D_def2_TZVPP_VACUUM_Force = "wB97X-D/def2-TZVPP/VACUUM Force" - wB97X_D_def2_TZVPP_VACUUM_Frequency_Analysis = "wB97X-D/def2-TZVPP/VACUUM Frequency Analysis" - wB97X_D_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "wB97X-D/def2-TZVPP/VACUUM Frequency Analysis" + ) + wB97X_D_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVPP_VACUUM_Geometry_Optimization = "wB97X-D/def2-TZVPP/VACUUM Geometry Optimization" + wB97X_D_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "wB97X-D/def2-TZVPP/VACUUM Geometry Optimization" + ) wB97X_D_def2_TZVPP_VACUUM_Single_Point = "wB97X-D/def2-TZVPP/VACUUM Single Point" - wB97X_D_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVPP/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) wB97X_D_def2_TZVPP_VACUUM_Unknown = "wB97X-D/def2-TZVPP/VACUUM Unknown" wB97X_D_def2_TZVP_PCM_Force = "wB97X-D/def2-TZVP/PCM Force" - wB97X_D_def2_TZVP_PCM_Frequency_Analysis = "wB97X-D/def2-TZVP/PCM Frequency Analysis" - wB97X_D_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVP_PCM_Frequency_Analysis = ( + "wB97X-D/def2-TZVP/PCM Frequency Analysis" + ) + wB97X_D_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVP_PCM_Geometry_Optimization = "wB97X-D/def2-TZVP/PCM Geometry Optimization" + wB97X_D_def2_TZVP_PCM_Geometry_Optimization = ( + "wB97X-D/def2-TZVP/PCM Geometry Optimization" + ) wB97X_D_def2_TZVP_PCM_Single_Point = "wB97X-D/def2-TZVP/PCM Single Point" - wB97X_D_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/PCM Transition State Geometry Optimization" + wB97X_D_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVP/PCM Transition State Geometry Optimization" + ) wB97X_D_def2_TZVP_PCM_Unknown = "wB97X-D/def2-TZVP/PCM Unknown" wB97X_D_def2_TZVP_SMD_Force = "wB97X-D/def2-TZVP/SMD Force" - wB97X_D_def2_TZVP_SMD_Frequency_Analysis = "wB97X-D/def2-TZVP/SMD Frequency Analysis" - wB97X_D_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVP_SMD_Frequency_Analysis = ( + "wB97X-D/def2-TZVP/SMD Frequency Analysis" + ) + wB97X_D_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVP_SMD_Geometry_Optimization = "wB97X-D/def2-TZVP/SMD Geometry Optimization" + wB97X_D_def2_TZVP_SMD_Geometry_Optimization = ( + "wB97X-D/def2-TZVP/SMD Geometry Optimization" + ) wB97X_D_def2_TZVP_SMD_Single_Point = "wB97X-D/def2-TZVP/SMD Single Point" - wB97X_D_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/SMD Transition State Geometry Optimization" + wB97X_D_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVP/SMD Transition State Geometry Optimization" + ) wB97X_D_def2_TZVP_SMD_Unknown = "wB97X-D/def2-TZVP/SMD Unknown" wB97X_D_def2_TZVP_VACUUM_Force = "wB97X-D/def2-TZVP/VACUUM Force" - wB97X_D_def2_TZVP_VACUUM_Frequency_Analysis = "wB97X-D/def2-TZVP/VACUUM Frequency Analysis" - wB97X_D_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-D/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_D_def2_TZVP_VACUUM_Frequency_Analysis = ( + "wB97X-D/def2-TZVP/VACUUM Frequency Analysis" + ) + wB97X_D_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-D/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_D_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_D_def2_TZVP_VACUUM_Geometry_Optimization = "wB97X-D/def2-TZVP/VACUUM Geometry Optimization" + wB97X_D_def2_TZVP_VACUUM_Geometry_Optimization = ( + "wB97X-D/def2-TZVP/VACUUM Geometry Optimization" + ) wB97X_D_def2_TZVP_VACUUM_Single_Point = "wB97X-D/def2-TZVP/VACUUM Single Point" - wB97X_D_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-D/def2-TZVP/VACUUM Transition State Geometry Optimization" + wB97X_D_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-D/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) wB97X_D_def2_TZVP_VACUUM_Unknown = "wB97X-D/def2-TZVP/VACUUM Unknown" wB97X_V_6_31g_d_PCM_Force = "wB97X-V/6-31g*/PCM Force" wB97X_V_6_31g_d_PCM_Frequency_Analysis = "wB97X-V/6-31g*/PCM Frequency Analysis" - wB97X_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/6-31g*/PCM Frequency Flattening Geometry Optimization" - wB97X_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_6_31g_d_PCM_Geometry_Optimization = "wB97X-V/6-31g*/PCM Geometry Optimization" + wB97X_V_6_31g_d_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/6-31g*/PCM Frequency Flattening Geometry Optimization" + ) + wB97X_V_6_31g_d_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "wB97X-V/6-31g*/PCM Frequency Flattening Transition State Geometry Optimization" + ) + wB97X_V_6_31g_d_PCM_Geometry_Optimization = ( + "wB97X-V/6-31g*/PCM Geometry Optimization" + ) wB97X_V_6_31g_d_PCM_Single_Point = "wB97X-V/6-31g*/PCM Single Point" - wB97X_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/PCM Transition State Geometry Optimization" + wB97X_V_6_31g_d_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-V/6-31g*/PCM Transition State Geometry Optimization" + ) wB97X_V_6_31g_d_PCM_Unknown = "wB97X-V/6-31g*/PCM Unknown" wB97X_V_6_31g_d_SMD_Force = "wB97X-V/6-31g*/SMD Force" wB97X_V_6_31g_d_SMD_Frequency_Analysis = "wB97X-V/6-31g*/SMD Frequency Analysis" - wB97X_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/6-31g*/SMD Frequency Flattening Geometry Optimization" - wB97X_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_6_31g_d_SMD_Geometry_Optimization = "wB97X-V/6-31g*/SMD Geometry Optimization" + wB97X_V_6_31g_d_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/6-31g*/SMD Frequency Flattening Geometry Optimization" + ) + wB97X_V_6_31g_d_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = ( + "wB97X-V/6-31g*/SMD Frequency Flattening Transition State Geometry Optimization" + ) + wB97X_V_6_31g_d_SMD_Geometry_Optimization = ( + "wB97X-V/6-31g*/SMD Geometry Optimization" + ) wB97X_V_6_31g_d_SMD_Single_Point = "wB97X-V/6-31g*/SMD Single Point" - wB97X_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/SMD Transition State Geometry Optimization" + wB97X_V_6_31g_d_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-V/6-31g*/SMD Transition State Geometry Optimization" + ) wB97X_V_6_31g_d_SMD_Unknown = "wB97X-V/6-31g*/SMD Unknown" wB97X_V_6_31g_d_VACUUM_Force = "wB97X-V/6-31g*/VACUUM Force" - wB97X_V_6_31g_d_VACUUM_Frequency_Analysis = "wB97X-V/6-31g*/VACUUM Frequency Analysis" - wB97X_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_6_31g_d_VACUUM_Frequency_Analysis = ( + "wB97X-V/6-31g*/VACUUM Frequency Analysis" + ) + wB97X_V_6_31g_d_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/6-31g*/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_V_6_31g_d_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_6_31g_d_VACUUM_Geometry_Optimization = "wB97X-V/6-31g*/VACUUM Geometry Optimization" + wB97X_V_6_31g_d_VACUUM_Geometry_Optimization = ( + "wB97X-V/6-31g*/VACUUM Geometry Optimization" + ) wB97X_V_6_31g_d_VACUUM_Single_Point = "wB97X-V/6-31g*/VACUUM Single Point" - wB97X_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/6-31g*/VACUUM Transition State Geometry Optimization" + wB97X_V_6_31g_d_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-V/6-31g*/VACUUM Transition State Geometry Optimization" + ) wB97X_V_6_31g_d_VACUUM_Unknown = "wB97X-V/6-31g*/VACUUM Unknown" wB97X_V_def2_QZVPD_PCM_Force = "wB97X-V/def2-QZVPD/PCM Force" - wB97X_V_def2_QZVPD_PCM_Frequency_Analysis = "wB97X-V/def2-QZVPD/PCM Frequency Analysis" - wB97X_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPD_PCM_Frequency_Analysis = ( + "wB97X-V/def2-QZVPD/PCM Frequency Analysis" + ) + wB97X_V_def2_QZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-QZVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_QZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPD_PCM_Geometry_Optimization = "wB97X-V/def2-QZVPD/PCM Geometry Optimization" + wB97X_V_def2_QZVPD_PCM_Geometry_Optimization = ( + "wB97X-V/def2-QZVPD/PCM Geometry Optimization" + ) wB97X_V_def2_QZVPD_PCM_Single_Point = "wB97X-V/def2-QZVPD/PCM Single Point" - wB97X_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/PCM Transition State Geometry Optimization" + wB97X_V_def2_QZVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-QZVPD/PCM Transition State Geometry Optimization" + ) wB97X_V_def2_QZVPD_PCM_Unknown = "wB97X-V/def2-QZVPD/PCM Unknown" wB97X_V_def2_QZVPD_SMD_Force = "wB97X-V/def2-QZVPD/SMD Force" - wB97X_V_def2_QZVPD_SMD_Frequency_Analysis = "wB97X-V/def2-QZVPD/SMD Frequency Analysis" - wB97X_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPD_SMD_Frequency_Analysis = ( + "wB97X-V/def2-QZVPD/SMD Frequency Analysis" + ) + wB97X_V_def2_QZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-QZVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_QZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPD_SMD_Geometry_Optimization = "wB97X-V/def2-QZVPD/SMD Geometry Optimization" + wB97X_V_def2_QZVPD_SMD_Geometry_Optimization = ( + "wB97X-V/def2-QZVPD/SMD Geometry Optimization" + ) wB97X_V_def2_QZVPD_SMD_Single_Point = "wB97X-V/def2-QZVPD/SMD Single Point" - wB97X_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/SMD Transition State Geometry Optimization" + wB97X_V_def2_QZVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-QZVPD/SMD Transition State Geometry Optimization" + ) wB97X_V_def2_QZVPD_SMD_Unknown = "wB97X-V/def2-QZVPD/SMD Unknown" wB97X_V_def2_QZVPD_VACUUM_Force = "wB97X-V/def2-QZVPD/VACUUM Force" - wB97X_V_def2_QZVPD_VACUUM_Frequency_Analysis = "wB97X-V/def2-QZVPD/VACUUM Frequency Analysis" - wB97X_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPD_VACUUM_Frequency_Analysis = ( + "wB97X-V/def2-QZVPD/VACUUM Frequency Analysis" + ) + wB97X_V_def2_QZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-QZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_QZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPD_VACUUM_Geometry_Optimization = "wB97X-V/def2-QZVPD/VACUUM Geometry Optimization" + wB97X_V_def2_QZVPD_VACUUM_Geometry_Optimization = ( + "wB97X-V/def2-QZVPD/VACUUM Geometry Optimization" + ) wB97X_V_def2_QZVPD_VACUUM_Single_Point = "wB97X-V/def2-QZVPD/VACUUM Single Point" - wB97X_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_QZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-QZVPD/VACUUM Transition State Geometry Optimization" + ) wB97X_V_def2_QZVPD_VACUUM_Unknown = "wB97X-V/def2-QZVPD/VACUUM Unknown" wB97X_V_def2_QZVPPD_PCM_Force = "wB97X-V/def2-QZVPPD/PCM Force" - wB97X_V_def2_QZVPPD_PCM_Frequency_Analysis = "wB97X-V/def2-QZVPPD/PCM Frequency Analysis" - wB97X_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPPD_PCM_Frequency_Analysis = ( + "wB97X-V/def2-QZVPPD/PCM Frequency Analysis" + ) + wB97X_V_def2_QZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-QZVPPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_QZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPPD_PCM_Geometry_Optimization = "wB97X-V/def2-QZVPPD/PCM Geometry Optimization" + wB97X_V_def2_QZVPPD_PCM_Geometry_Optimization = ( + "wB97X-V/def2-QZVPPD/PCM Geometry Optimization" + ) wB97X_V_def2_QZVPPD_PCM_Single_Point = "wB97X-V/def2-QZVPPD/PCM Single Point" - wB97X_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/PCM Transition State Geometry Optimization" + wB97X_V_def2_QZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-QZVPPD/PCM Transition State Geometry Optimization" + ) wB97X_V_def2_QZVPPD_PCM_Unknown = "wB97X-V/def2-QZVPPD/PCM Unknown" wB97X_V_def2_QZVPPD_SMD_Force = "wB97X-V/def2-QZVPPD/SMD Force" - wB97X_V_def2_QZVPPD_SMD_Frequency_Analysis = "wB97X-V/def2-QZVPPD/SMD Frequency Analysis" - wB97X_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPPD_SMD_Frequency_Analysis = ( + "wB97X-V/def2-QZVPPD/SMD Frequency Analysis" + ) + wB97X_V_def2_QZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-QZVPPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_QZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPPD_SMD_Geometry_Optimization = "wB97X-V/def2-QZVPPD/SMD Geometry Optimization" + wB97X_V_def2_QZVPPD_SMD_Geometry_Optimization = ( + "wB97X-V/def2-QZVPPD/SMD Geometry Optimization" + ) wB97X_V_def2_QZVPPD_SMD_Single_Point = "wB97X-V/def2-QZVPPD/SMD Single Point" - wB97X_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/SMD Transition State Geometry Optimization" + wB97X_V_def2_QZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-QZVPPD/SMD Transition State Geometry Optimization" + ) wB97X_V_def2_QZVPPD_SMD_Unknown = "wB97X-V/def2-QZVPPD/SMD Unknown" wB97X_V_def2_QZVPPD_VACUUM_Force = "wB97X-V/def2-QZVPPD/VACUUM Force" - wB97X_V_def2_QZVPPD_VACUUM_Frequency_Analysis = "wB97X-V/def2-QZVPPD/VACUUM Frequency Analysis" - wB97X_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_QZVPPD_VACUUM_Frequency_Analysis = ( + "wB97X-V/def2-QZVPPD/VACUUM Frequency Analysis" + ) + wB97X_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-QZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_QZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_QZVPPD_VACUUM_Geometry_Optimization = "wB97X-V/def2-QZVPPD/VACUUM Geometry Optimization" + wB97X_V_def2_QZVPPD_VACUUM_Geometry_Optimization = ( + "wB97X-V/def2-QZVPPD/VACUUM Geometry Optimization" + ) wB97X_V_def2_QZVPPD_VACUUM_Single_Point = "wB97X-V/def2-QZVPPD/VACUUM Single Point" - wB97X_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_QZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-QZVPPD/VACUUM Transition State Geometry Optimization" + ) wB97X_V_def2_QZVPPD_VACUUM_Unknown = "wB97X-V/def2-QZVPPD/VACUUM Unknown" wB97X_V_def2_SVPD_PCM_Force = "wB97X-V/def2-SVPD/PCM Force" - wB97X_V_def2_SVPD_PCM_Frequency_Analysis = "wB97X-V/def2-SVPD/PCM Frequency Analysis" - wB97X_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_SVPD_PCM_Frequency_Analysis = ( + "wB97X-V/def2-SVPD/PCM Frequency Analysis" + ) + wB97X_V_def2_SVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-SVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_SVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_SVPD_PCM_Geometry_Optimization = "wB97X-V/def2-SVPD/PCM Geometry Optimization" + wB97X_V_def2_SVPD_PCM_Geometry_Optimization = ( + "wB97X-V/def2-SVPD/PCM Geometry Optimization" + ) wB97X_V_def2_SVPD_PCM_Single_Point = "wB97X-V/def2-SVPD/PCM Single Point" - wB97X_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/PCM Transition State Geometry Optimization" + wB97X_V_def2_SVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-SVPD/PCM Transition State Geometry Optimization" + ) wB97X_V_def2_SVPD_PCM_Unknown = "wB97X-V/def2-SVPD/PCM Unknown" wB97X_V_def2_SVPD_SMD_Force = "wB97X-V/def2-SVPD/SMD Force" - wB97X_V_def2_SVPD_SMD_Frequency_Analysis = "wB97X-V/def2-SVPD/SMD Frequency Analysis" - wB97X_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_SVPD_SMD_Frequency_Analysis = ( + "wB97X-V/def2-SVPD/SMD Frequency Analysis" + ) + wB97X_V_def2_SVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-SVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_SVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_SVPD_SMD_Geometry_Optimization = "wB97X-V/def2-SVPD/SMD Geometry Optimization" + wB97X_V_def2_SVPD_SMD_Geometry_Optimization = ( + "wB97X-V/def2-SVPD/SMD Geometry Optimization" + ) wB97X_V_def2_SVPD_SMD_Single_Point = "wB97X-V/def2-SVPD/SMD Single Point" - wB97X_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/SMD Transition State Geometry Optimization" + wB97X_V_def2_SVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-SVPD/SMD Transition State Geometry Optimization" + ) wB97X_V_def2_SVPD_SMD_Unknown = "wB97X-V/def2-SVPD/SMD Unknown" wB97X_V_def2_SVPD_VACUUM_Force = "wB97X-V/def2-SVPD/VACUUM Force" - wB97X_V_def2_SVPD_VACUUM_Frequency_Analysis = "wB97X-V/def2-SVPD/VACUUM Frequency Analysis" - wB97X_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_SVPD_VACUUM_Frequency_Analysis = ( + "wB97X-V/def2-SVPD/VACUUM Frequency Analysis" + ) + wB97X_V_def2_SVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-SVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_SVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_SVPD_VACUUM_Geometry_Optimization = "wB97X-V/def2-SVPD/VACUUM Geometry Optimization" + wB97X_V_def2_SVPD_VACUUM_Geometry_Optimization = ( + "wB97X-V/def2-SVPD/VACUUM Geometry Optimization" + ) wB97X_V_def2_SVPD_VACUUM_Single_Point = "wB97X-V/def2-SVPD/VACUUM Single Point" - wB97X_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-SVPD/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_SVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-SVPD/VACUUM Transition State Geometry Optimization" + ) wB97X_V_def2_SVPD_VACUUM_Unknown = "wB97X-V/def2-SVPD/VACUUM Unknown" wB97X_V_def2_TZVPD_PCM_Force = "wB97X-V/def2-TZVPD/PCM Force" - wB97X_V_def2_TZVPD_PCM_Frequency_Analysis = "wB97X-V/def2-TZVPD/PCM Frequency Analysis" - wB97X_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPD_PCM_Frequency_Analysis = ( + "wB97X-V/def2-TZVPD/PCM Frequency Analysis" + ) + wB97X_V_def2_TZVPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPD_PCM_Geometry_Optimization = "wB97X-V/def2-TZVPD/PCM Geometry Optimization" + wB97X_V_def2_TZVPD_PCM_Geometry_Optimization = ( + "wB97X-V/def2-TZVPD/PCM Geometry Optimization" + ) wB97X_V_def2_TZVPD_PCM_Single_Point = "wB97X-V/def2-TZVPD/PCM Single Point" - wB97X_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/PCM Transition State Geometry Optimization" + wB97X_V_def2_TZVPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVPD/PCM Transition State Geometry Optimization" + ) wB97X_V_def2_TZVPD_PCM_Unknown = "wB97X-V/def2-TZVPD/PCM Unknown" wB97X_V_def2_TZVPD_SMD_Force = "wB97X-V/def2-TZVPD/SMD Force" - wB97X_V_def2_TZVPD_SMD_Frequency_Analysis = "wB97X-V/def2-TZVPD/SMD Frequency Analysis" - wB97X_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPD_SMD_Frequency_Analysis = ( + "wB97X-V/def2-TZVPD/SMD Frequency Analysis" + ) + wB97X_V_def2_TZVPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPD_SMD_Geometry_Optimization = "wB97X-V/def2-TZVPD/SMD Geometry Optimization" + wB97X_V_def2_TZVPD_SMD_Geometry_Optimization = ( + "wB97X-V/def2-TZVPD/SMD Geometry Optimization" + ) wB97X_V_def2_TZVPD_SMD_Single_Point = "wB97X-V/def2-TZVPD/SMD Single Point" - wB97X_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/SMD Transition State Geometry Optimization" + wB97X_V_def2_TZVPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVPD/SMD Transition State Geometry Optimization" + ) wB97X_V_def2_TZVPD_SMD_Unknown = "wB97X-V/def2-TZVPD/SMD Unknown" wB97X_V_def2_TZVPD_VACUUM_Force = "wB97X-V/def2-TZVPD/VACUUM Force" - wB97X_V_def2_TZVPD_VACUUM_Frequency_Analysis = "wB97X-V/def2-TZVPD/VACUUM Frequency Analysis" - wB97X_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPD_VACUUM_Frequency_Analysis = ( + "wB97X-V/def2-TZVPD/VACUUM Frequency Analysis" + ) + wB97X_V_def2_TZVPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPD_VACUUM_Geometry_Optimization = "wB97X-V/def2-TZVPD/VACUUM Geometry Optimization" + wB97X_V_def2_TZVPD_VACUUM_Geometry_Optimization = ( + "wB97X-V/def2-TZVPD/VACUUM Geometry Optimization" + ) wB97X_V_def2_TZVPD_VACUUM_Single_Point = "wB97X-V/def2-TZVPD/VACUUM Single Point" - wB97X_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_TZVPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVPD/VACUUM Transition State Geometry Optimization" + ) wB97X_V_def2_TZVPD_VACUUM_Unknown = "wB97X-V/def2-TZVPD/VACUUM Unknown" wB97X_V_def2_TZVPPD_PCM_Force = "wB97X-V/def2-TZVPPD/PCM Force" - wB97X_V_def2_TZVPPD_PCM_Frequency_Analysis = "wB97X-V/def2-TZVPPD/PCM Frequency Analysis" - wB97X_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPPD_PCM_Frequency_Analysis = ( + "wB97X-V/def2-TZVPPD/PCM Frequency Analysis" + ) + wB97X_V_def2_TZVPPD_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVPPD/PCM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVPPD_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPPD_PCM_Geometry_Optimization = "wB97X-V/def2-TZVPPD/PCM Geometry Optimization" + wB97X_V_def2_TZVPPD_PCM_Geometry_Optimization = ( + "wB97X-V/def2-TZVPPD/PCM Geometry Optimization" + ) wB97X_V_def2_TZVPPD_PCM_Single_Point = "wB97X-V/def2-TZVPPD/PCM Single Point" - wB97X_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/PCM Transition State Geometry Optimization" + wB97X_V_def2_TZVPPD_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVPPD/PCM Transition State Geometry Optimization" + ) wB97X_V_def2_TZVPPD_PCM_Unknown = "wB97X-V/def2-TZVPPD/PCM Unknown" wB97X_V_def2_TZVPPD_SMD_Force = "wB97X-V/def2-TZVPPD/SMD Force" - wB97X_V_def2_TZVPPD_SMD_Frequency_Analysis = "wB97X-V/def2-TZVPPD/SMD Frequency Analysis" - wB97X_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPPD_SMD_Frequency_Analysis = ( + "wB97X-V/def2-TZVPPD/SMD Frequency Analysis" + ) + wB97X_V_def2_TZVPPD_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVPPD/SMD Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVPPD_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPPD_SMD_Geometry_Optimization = "wB97X-V/def2-TZVPPD/SMD Geometry Optimization" + wB97X_V_def2_TZVPPD_SMD_Geometry_Optimization = ( + "wB97X-V/def2-TZVPPD/SMD Geometry Optimization" + ) wB97X_V_def2_TZVPPD_SMD_Single_Point = "wB97X-V/def2-TZVPPD/SMD Single Point" - wB97X_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/SMD Transition State Geometry Optimization" + wB97X_V_def2_TZVPPD_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVPPD/SMD Transition State Geometry Optimization" + ) wB97X_V_def2_TZVPPD_SMD_Unknown = "wB97X-V/def2-TZVPPD/SMD Unknown" wB97X_V_def2_TZVPPD_VACUUM_Force = "wB97X-V/def2-TZVPPD/VACUUM Force" - wB97X_V_def2_TZVPPD_VACUUM_Frequency_Analysis = "wB97X-V/def2-TZVPPD/VACUUM Frequency Analysis" - wB97X_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPPD_VACUUM_Frequency_Analysis = ( + "wB97X-V/def2-TZVPPD/VACUUM Frequency Analysis" + ) + wB97X_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVPPD/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVPPD_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPPD_VACUUM_Geometry_Optimization = "wB97X-V/def2-TZVPPD/VACUUM Geometry Optimization" + wB97X_V_def2_TZVPPD_VACUUM_Geometry_Optimization = ( + "wB97X-V/def2-TZVPPD/VACUUM Geometry Optimization" + ) wB97X_V_def2_TZVPPD_VACUUM_Single_Point = "wB97X-V/def2-TZVPPD/VACUUM Single Point" - wB97X_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_TZVPPD_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVPPD/VACUUM Transition State Geometry Optimization" + ) wB97X_V_def2_TZVPPD_VACUUM_Unknown = "wB97X-V/def2-TZVPPD/VACUUM Unknown" wB97X_V_def2_TZVPP_PCM_Force = "wB97X-V/def2-TZVPP/PCM Force" - wB97X_V_def2_TZVPP_PCM_Frequency_Analysis = "wB97X-V/def2-TZVPP/PCM Frequency Analysis" - wB97X_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPP_PCM_Frequency_Analysis = ( + "wB97X-V/def2-TZVPP/PCM Frequency Analysis" + ) + wB97X_V_def2_TZVPP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVPP/PCM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVPP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPP_PCM_Geometry_Optimization = "wB97X-V/def2-TZVPP/PCM Geometry Optimization" + wB97X_V_def2_TZVPP_PCM_Geometry_Optimization = ( + "wB97X-V/def2-TZVPP/PCM Geometry Optimization" + ) wB97X_V_def2_TZVPP_PCM_Single_Point = "wB97X-V/def2-TZVPP/PCM Single Point" - wB97X_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/PCM Transition State Geometry Optimization" + wB97X_V_def2_TZVPP_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVPP/PCM Transition State Geometry Optimization" + ) wB97X_V_def2_TZVPP_PCM_Unknown = "wB97X-V/def2-TZVPP/PCM Unknown" wB97X_V_def2_TZVPP_SMD_Force = "wB97X-V/def2-TZVPP/SMD Force" - wB97X_V_def2_TZVPP_SMD_Frequency_Analysis = "wB97X-V/def2-TZVPP/SMD Frequency Analysis" - wB97X_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPP_SMD_Frequency_Analysis = ( + "wB97X-V/def2-TZVPP/SMD Frequency Analysis" + ) + wB97X_V_def2_TZVPP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVPP/SMD Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVPP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPP_SMD_Geometry_Optimization = "wB97X-V/def2-TZVPP/SMD Geometry Optimization" + wB97X_V_def2_TZVPP_SMD_Geometry_Optimization = ( + "wB97X-V/def2-TZVPP/SMD Geometry Optimization" + ) wB97X_V_def2_TZVPP_SMD_Single_Point = "wB97X-V/def2-TZVPP/SMD Single Point" - wB97X_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/SMD Transition State Geometry Optimization" + wB97X_V_def2_TZVPP_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVPP/SMD Transition State Geometry Optimization" + ) wB97X_V_def2_TZVPP_SMD_Unknown = "wB97X-V/def2-TZVPP/SMD Unknown" wB97X_V_def2_TZVPP_VACUUM_Force = "wB97X-V/def2-TZVPP/VACUUM Force" - wB97X_V_def2_TZVPP_VACUUM_Frequency_Analysis = "wB97X-V/def2-TZVPP/VACUUM Frequency Analysis" - wB97X_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVPP_VACUUM_Frequency_Analysis = ( + "wB97X-V/def2-TZVPP/VACUUM Frequency Analysis" + ) + wB97X_V_def2_TZVPP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVPP/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVPP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVPP_VACUUM_Geometry_Optimization = "wB97X-V/def2-TZVPP/VACUUM Geometry Optimization" + wB97X_V_def2_TZVPP_VACUUM_Geometry_Optimization = ( + "wB97X-V/def2-TZVPP/VACUUM Geometry Optimization" + ) wB97X_V_def2_TZVPP_VACUUM_Single_Point = "wB97X-V/def2-TZVPP/VACUUM Single Point" - wB97X_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_TZVPP_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVPP/VACUUM Transition State Geometry Optimization" + ) wB97X_V_def2_TZVPP_VACUUM_Unknown = "wB97X-V/def2-TZVPP/VACUUM Unknown" wB97X_V_def2_TZVP_PCM_Force = "wB97X-V/def2-TZVP/PCM Force" - wB97X_V_def2_TZVP_PCM_Frequency_Analysis = "wB97X-V/def2-TZVP/PCM Frequency Analysis" - wB97X_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVP_PCM_Frequency_Analysis = ( + "wB97X-V/def2-TZVP/PCM Frequency Analysis" + ) + wB97X_V_def2_TZVP_PCM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVP/PCM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVP_PCM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/PCM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVP_PCM_Geometry_Optimization = "wB97X-V/def2-TZVP/PCM Geometry Optimization" + wB97X_V_def2_TZVP_PCM_Geometry_Optimization = ( + "wB97X-V/def2-TZVP/PCM Geometry Optimization" + ) wB97X_V_def2_TZVP_PCM_Single_Point = "wB97X-V/def2-TZVP/PCM Single Point" - wB97X_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/PCM Transition State Geometry Optimization" + wB97X_V_def2_TZVP_PCM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVP/PCM Transition State Geometry Optimization" + ) wB97X_V_def2_TZVP_PCM_Unknown = "wB97X-V/def2-TZVP/PCM Unknown" wB97X_V_def2_TZVP_SMD_Force = "wB97X-V/def2-TZVP/SMD Force" - wB97X_V_def2_TZVP_SMD_Frequency_Analysis = "wB97X-V/def2-TZVP/SMD Frequency Analysis" - wB97X_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVP_SMD_Frequency_Analysis = ( + "wB97X-V/def2-TZVP/SMD Frequency Analysis" + ) + wB97X_V_def2_TZVP_SMD_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVP/SMD Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVP_SMD_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/SMD Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVP_SMD_Geometry_Optimization = "wB97X-V/def2-TZVP/SMD Geometry Optimization" + wB97X_V_def2_TZVP_SMD_Geometry_Optimization = ( + "wB97X-V/def2-TZVP/SMD Geometry Optimization" + ) wB97X_V_def2_TZVP_SMD_Single_Point = "wB97X-V/def2-TZVP/SMD Single Point" - wB97X_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/SMD Transition State Geometry Optimization" + wB97X_V_def2_TZVP_SMD_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVP/SMD Transition State Geometry Optimization" + ) wB97X_V_def2_TZVP_SMD_Unknown = "wB97X-V/def2-TZVP/SMD Unknown" wB97X_V_def2_TZVP_VACUUM_Force = "wB97X-V/def2-TZVP/VACUUM Force" - wB97X_V_def2_TZVP_VACUUM_Frequency_Analysis = "wB97X-V/def2-TZVP/VACUUM Frequency Analysis" - wB97X_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = "wB97X-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + wB97X_V_def2_TZVP_VACUUM_Frequency_Analysis = ( + "wB97X-V/def2-TZVP/VACUUM Frequency Analysis" + ) + wB97X_V_def2_TZVP_VACUUM_Frequency_Flattening_Geometry_Optimization = ( + "wB97X-V/def2-TZVP/VACUUM Frequency Flattening Geometry Optimization" + ) wB97X_V_def2_TZVP_VACUUM_Frequency_Flattening_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/VACUUM Frequency Flattening Transition State Geometry Optimization" - wB97X_V_def2_TZVP_VACUUM_Geometry_Optimization = "wB97X-V/def2-TZVP/VACUUM Geometry Optimization" + wB97X_V_def2_TZVP_VACUUM_Geometry_Optimization = ( + "wB97X-V/def2-TZVP/VACUUM Geometry Optimization" + ) wB97X_V_def2_TZVP_VACUUM_Single_Point = "wB97X-V/def2-TZVP/VACUUM Single Point" - wB97X_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = "wB97X-V/def2-TZVP/VACUUM Transition State Geometry Optimization" + wB97X_V_def2_TZVP_VACUUM_Transition_State_Geometry_Optimization = ( + "wB97X-V/def2-TZVP/VACUUM Transition State Geometry Optimization" + ) wB97X_V_def2_TZVP_VACUUM_Unknown = "wB97X-V/def2-TZVP/VACUUM Unknown" diff --git a/emmet-core/emmet/core/vasp/calc_types/enums.py b/emmet-core/emmet/core/vasp/calc_types/enums.py index 2c9a0be63d..1f2ec69941 100644 --- a/emmet-core/emmet/core/vasp/calc_types/enums.py +++ b/emmet-core/emmet/core/vasp/calc_types/enums.py @@ -7,10 +7,12 @@ and/or emmet/core/vasp/calc_types/calc_types.yaml """ + from emmet.core.utils import ValueEnum, IgnoreCaseEnum + class RunType(IgnoreCaseEnum): - """ VASP calculation run types. """ + """VASP calculation run types.""" AM05 = "AM05" AM05_U = "AM05+U" @@ -79,8 +81,9 @@ class RunType(IgnoreCaseEnum): vdW_DF2 = "vdW-DF2" vdW_DF2_U = "vdW-DF2+U" + class TaskType(ValueEnum): - """ VASP calculation task types. """ + """VASP calculation task types.""" DFPT = "DFPT" DFPT_Dielectric = "DFPT Dielectric" @@ -96,8 +99,9 @@ class TaskType(ValueEnum): Structure_Optimization = "Structure Optimization" Unrecognized = "Unrecognized" + class CalcType(ValueEnum): - """ VASP calculation types. """ + """VASP calculation types.""" AM05_DFPT = "AM05 DFPT" AM05_DFPT_Dielectric = "AM05 DFPT Dielectric" @@ -584,7 +588,9 @@ class CalcType(ValueEnum): SCAN_rVV10_U_Deformation = "SCAN-rVV10+U Deformation" SCAN_rVV10_U_Dielectric = "SCAN-rVV10+U Dielectric" SCAN_rVV10_U_Molecular_Dynamics = "SCAN-rVV10+U Molecular Dynamics" - SCAN_rVV10_U_NMR_Electric_Field_Gradient = "SCAN-rVV10+U NMR Electric Field Gradient" + SCAN_rVV10_U_NMR_Electric_Field_Gradient = ( + "SCAN-rVV10+U NMR Electric Field Gradient" + ) SCAN_rVV10_U_NMR_Nuclear_Shielding = "SCAN-rVV10+U NMR Nuclear Shielding" SCAN_rVV10_U_NSCF_Line = "SCAN-rVV10+U NSCF Line" SCAN_rVV10_U_NSCF_Uniform = "SCAN-rVV10+U NSCF Uniform" @@ -662,7 +668,9 @@ class CalcType(ValueEnum): optB86b_vdW_U_Deformation = "optB86b-vdW+U Deformation" optB86b_vdW_U_Dielectric = "optB86b-vdW+U Dielectric" optB86b_vdW_U_Molecular_Dynamics = "optB86b-vdW+U Molecular Dynamics" - optB86b_vdW_U_NMR_Electric_Field_Gradient = "optB86b-vdW+U NMR Electric Field Gradient" + optB86b_vdW_U_NMR_Electric_Field_Gradient = ( + "optB86b-vdW+U NMR Electric Field Gradient" + ) optB86b_vdW_U_NMR_Nuclear_Shielding = "optB86b-vdW+U NMR Nuclear Shielding" optB86b_vdW_U_NSCF_Line = "optB86b-vdW+U NSCF Line" optB86b_vdW_U_NSCF_Uniform = "optB86b-vdW+U NSCF Uniform" @@ -714,7 +722,9 @@ class CalcType(ValueEnum): optB88_vdW_U_Deformation = "optB88-vdW+U Deformation" optB88_vdW_U_Dielectric = "optB88-vdW+U Dielectric" optB88_vdW_U_Molecular_Dynamics = "optB88-vdW+U Molecular Dynamics" - optB88_vdW_U_NMR_Electric_Field_Gradient = "optB88-vdW+U NMR Electric Field Gradient" + optB88_vdW_U_NMR_Electric_Field_Gradient = ( + "optB88-vdW+U NMR Electric Field Gradient" + ) optB88_vdW_U_NMR_Nuclear_Shielding = "optB88-vdW+U NMR Nuclear Shielding" optB88_vdW_U_NSCF_Line = "optB88-vdW+U NSCF Line" optB88_vdW_U_NSCF_Uniform = "optB88-vdW+U NSCF Uniform" @@ -766,7 +776,9 @@ class CalcType(ValueEnum): optPBE_vdW_U_Deformation = "optPBE-vdW+U Deformation" optPBE_vdW_U_Dielectric = "optPBE-vdW+U Dielectric" optPBE_vdW_U_Molecular_Dynamics = "optPBE-vdW+U Molecular Dynamics" - optPBE_vdW_U_NMR_Electric_Field_Gradient = "optPBE-vdW+U NMR Electric Field Gradient" + optPBE_vdW_U_NMR_Electric_Field_Gradient = ( + "optPBE-vdW+U NMR Electric Field Gradient" + ) optPBE_vdW_U_NMR_Nuclear_Shielding = "optPBE-vdW+U NMR Nuclear Shielding" optPBE_vdW_U_NSCF_Line = "optPBE-vdW+U NSCF Line" optPBE_vdW_U_NSCF_Uniform = "optPBE-vdW+U NSCF Uniform" @@ -806,7 +818,9 @@ class CalcType(ValueEnum): r2SCAN_rVV10_Deformation = "r2SCAN-rVV10 Deformation" r2SCAN_rVV10_Dielectric = "r2SCAN-rVV10 Dielectric" r2SCAN_rVV10_Molecular_Dynamics = "r2SCAN-rVV10 Molecular Dynamics" - r2SCAN_rVV10_NMR_Electric_Field_Gradient = "r2SCAN-rVV10 NMR Electric Field Gradient" + r2SCAN_rVV10_NMR_Electric_Field_Gradient = ( + "r2SCAN-rVV10 NMR Electric Field Gradient" + ) r2SCAN_rVV10_NMR_Nuclear_Shielding = "r2SCAN-rVV10 NMR Nuclear Shielding" r2SCAN_rVV10_NSCF_Line = "r2SCAN-rVV10 NSCF Line" r2SCAN_rVV10_NSCF_Uniform = "r2SCAN-rVV10 NSCF Uniform" @@ -818,7 +832,9 @@ class CalcType(ValueEnum): r2SCAN_rVV10_U_Deformation = "r2SCAN-rVV10+U Deformation" r2SCAN_rVV10_U_Dielectric = "r2SCAN-rVV10+U Dielectric" r2SCAN_rVV10_U_Molecular_Dynamics = "r2SCAN-rVV10+U Molecular Dynamics" - r2SCAN_rVV10_U_NMR_Electric_Field_Gradient = "r2SCAN-rVV10+U NMR Electric Field Gradient" + r2SCAN_rVV10_U_NMR_Electric_Field_Gradient = ( + "r2SCAN-rVV10+U NMR Electric Field Gradient" + ) r2SCAN_rVV10_U_NMR_Nuclear_Shielding = "r2SCAN-rVV10+U NMR Nuclear Shielding" r2SCAN_rVV10_U_NSCF_Line = "r2SCAN-rVV10+U NSCF Line" r2SCAN_rVV10_U_NSCF_Uniform = "r2SCAN-rVV10+U NSCF Uniform" @@ -854,7 +870,9 @@ class CalcType(ValueEnum): revPBE_PADE_U_Deformation = "revPBE+PADE+U Deformation" revPBE_PADE_U_Dielectric = "revPBE+PADE+U Dielectric" revPBE_PADE_U_Molecular_Dynamics = "revPBE+PADE+U Molecular Dynamics" - revPBE_PADE_U_NMR_Electric_Field_Gradient = "revPBE+PADE+U NMR Electric Field Gradient" + revPBE_PADE_U_NMR_Electric_Field_Gradient = ( + "revPBE+PADE+U NMR Electric Field Gradient" + ) revPBE_PADE_U_NMR_Nuclear_Shielding = "revPBE+PADE+U NMR Nuclear Shielding" revPBE_PADE_U_NSCF_Line = "revPBE+PADE+U NSCF Line" revPBE_PADE_U_NSCF_Uniform = "revPBE+PADE+U NSCF Uniform" @@ -896,7 +914,9 @@ class CalcType(ValueEnum): revPBE_vdW_U_Deformation = "revPBE-vdW+U Deformation" revPBE_vdW_U_Dielectric = "revPBE-vdW+U Dielectric" revPBE_vdW_U_Molecular_Dynamics = "revPBE-vdW+U Molecular Dynamics" - revPBE_vdW_U_NMR_Electric_Field_Gradient = "revPBE-vdW+U NMR Electric Field Gradient" + revPBE_vdW_U_NMR_Electric_Field_Gradient = ( + "revPBE-vdW+U NMR Electric Field Gradient" + ) revPBE_vdW_U_NMR_Nuclear_Shielding = "revPBE-vdW+U NMR Nuclear Shielding" revPBE_vdW_U_NSCF_Line = "revPBE-vdW+U NSCF Line" revPBE_vdW_U_NSCF_Uniform = "revPBE-vdW+U NSCF Uniform" @@ -922,7 +942,9 @@ class CalcType(ValueEnum): rev_vdW_DF2_U_Deformation = "rev-vdW-DF2+U Deformation" rev_vdW_DF2_U_Dielectric = "rev-vdW-DF2+U Dielectric" rev_vdW_DF2_U_Molecular_Dynamics = "rev-vdW-DF2+U Molecular Dynamics" - rev_vdW_DF2_U_NMR_Electric_Field_Gradient = "rev-vdW-DF2+U NMR Electric Field Gradient" + rev_vdW_DF2_U_NMR_Electric_Field_Gradient = ( + "rev-vdW-DF2+U NMR Electric Field Gradient" + ) rev_vdW_DF2_U_NMR_Nuclear_Shielding = "rev-vdW-DF2+U NMR Nuclear Shielding" rev_vdW_DF2_U_NSCF_Line = "rev-vdW-DF2+U NSCF Line" rev_vdW_DF2_U_NSCF_Uniform = "rev-vdW-DF2+U NSCF Uniform" From afa88c0c27f5f7d53906ef216b6939bb535c19c5 Mon Sep 17 00:00:00 2001 From: Patrick Huck Date: Thu, 19 Sep 2024 11:17:42 -0700 Subject: [PATCH 4/4] molecules: rm StringRepQuery --- emmet-api/emmet/api/routes/molecules/summary/resources.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/emmet-api/emmet/api/routes/molecules/summary/resources.py b/emmet-api/emmet/api/routes/molecules/summary/resources.py index 9efb83dfdf..38338931f1 100644 --- a/emmet-api/emmet/api/routes/molecules/summary/resources.py +++ b/emmet-api/emmet/api/routes/molecules/summary/resources.py @@ -12,7 +12,6 @@ ElementsQuery, ChargeSpinQuery, HashQuery, - StringRepQuery, ) from emmet.api.routes.materials.summary.query_operators import HasPropsQuery from emmet.api.routes.molecules.summary.hint_scheme import SummaryHintScheme @@ -34,7 +33,6 @@ def summary_resource(summary_store): ElementsQuery(), HasPropsQuery(), ChargeSpinQuery(), - StringRepQuery(), HashQuery(), PaginationQuery(), NumericQuery(

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