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 a11ad71a02..0000000000 --- a/emmet-core/emmet/core/qchem/calc_types/enums.py +++ /dev/null @@ -1,4405 +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/vasp/calc_types/enums.py b/emmet-core/emmet/core/vasp/calc_types/enums.py deleted file mode 100644 index e6081c4ec9..0000000000 --- a/emmet-core/emmet/core/vasp/calc_types/enums.py +++ /dev/null @@ -1,980 +0,0 @@ -""" -Autogenerated Enums for VASP RunType, 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/vasp/calc_types/calc_types.yaml -""" -from emmet.core.utils import ValueEnum, IgnoreCaseEnum - - -class RunType(IgnoreCaseEnum): - """VASP calculation run types.""" - - AM05 = "AM05" - AM05_U = "AM05+U" - B3LYP = "B3LYP" - B3LYP_U = "B3LYP+U" - GGA = "GGA" - GGA_U = "GGA+U" - HF = "HF" - HFCus = "HFCus" - HFCus_U = "HFCus+U" - HF_U = "HF+U" - HSE03 = "HSE03" - HSE03_U = "HSE03+U" - HSE06 = "HSE06" - HSE06_U = "HSE06+U" - LDA = "LDA" - LDA_U = "LDA+U" - M06L = "M06L" - M06L_U = "M06L+U" - MBJL = "MBJL" - MBJL_U = "MBJL+U" - MS0 = "MS0" - MS0_U = "MS0+U" - MS1 = "MS1" - MS1_U = "MS1+U" - MS2 = "MS2" - MS2_U = "MS2+U" - PBE = "PBE" - PBE0 = "PBE0" - PBE0_U = "PBE0+U" - PBE_U = "PBE+U" - PBEsol = "PBEsol" - PBEsol_U = "PBEsol+U" - RTPSS = "RTPSS" - RTPSS_U = "RTPSS+U" - SCAN = "SCAN" - SCAN_U = "SCAN+U" - SCAN_rVV10 = "SCAN-rVV10" - SCAN_rVV10_U = "SCAN-rVV10+U" - TPSS = "TPSS" - TPSS_U = "TPSS+U" - optB86b = "optB86b" - optB86b_U = "optB86b+U" - optB86b_vdW = "optB86b-vdW" - optB86b_vdW_U = "optB86b-vdW+U" - optB88 = "optB88" - optB88_U = "optB88+U" - optB88_vdW = "optB88-vdW" - optB88_vdW_U = "optB88-vdW+U" - optPBE = "optPBE" - optPBE_U = "optPBE+U" - optPBE_vdW = "optPBE-vdW" - optPBE_vdW_U = "optPBE-vdW+U" - r2SCAN = "r2SCAN" - r2SCAN_U = "r2SCAN+U" - r2SCAN_rVV10 = "r2SCAN-rVV10" - r2SCAN_rVV10_U = "r2SCAN-rVV10+U" - revPBE = "revPBE" - revPBE_PADE = "revPBE+PADE" - revPBE_PADE_U = "revPBE+PADE+U" - revPBE_U = "revPBE+U" - revPBE_vdW = "revPBE-vdW" - revPBE_vdW_U = "revPBE-vdW+U" - rev_vdW_DF2 = "rev-vdW-DF2" - rev_vdW_DF2_U = "rev-vdW-DF2+U" - vdW_DF2 = "vdW-DF2" - vdW_DF2_U = "vdW-DF2+U" - - -class TaskType(ValueEnum): - """VASP calculation task types.""" - - DFPT = "DFPT" - DFPT_Dielectric = "DFPT Dielectric" - Deformation = "Deformation" - Dielectric = "Dielectric" - Molecular_Dynamics = "Molecular Dynamics" - NMR_Electric_Field_Gradient = "NMR Electric Field Gradient" - NMR_Nuclear_Shielding = "NMR Nuclear Shielding" - NSCF_Line = "NSCF Line" - NSCF_Uniform = "NSCF Uniform" - Optic = "Optic" - Static = "Static" - Structure_Optimization = "Structure Optimization" - Unrecognized = "Unrecognized" - - -class CalcType(ValueEnum): - """VASP calculation types.""" - - AM05_DFPT = "AM05 DFPT" - AM05_DFPT_Dielectric = "AM05 DFPT Dielectric" - AM05_Deformation = "AM05 Deformation" - AM05_Dielectric = "AM05 Dielectric" - AM05_Molecular_Dynamics = "AM05 Molecular Dynamics" - AM05_NMR_Electric_Field_Gradient = "AM05 NMR Electric Field Gradient" - AM05_NMR_Nuclear_Shielding = "AM05 NMR Nuclear Shielding" - AM05_NSCF_Line = "AM05 NSCF Line" - AM05_NSCF_Uniform = "AM05 NSCF Uniform" - AM05_Optic = "AM05 Optic" - AM05_Static = "AM05 Static" - AM05_Structure_Optimization = "AM05 Structure Optimization" - AM05_U_DFPT = "AM05+U DFPT" - AM05_U_DFPT_Dielectric = "AM05+U DFPT Dielectric" - AM05_U_Deformation = "AM05+U Deformation" - AM05_U_Dielectric = "AM05+U Dielectric" - AM05_U_Molecular_Dynamics = "AM05+U Molecular Dynamics" - AM05_U_NMR_Electric_Field_Gradient = "AM05+U NMR Electric Field Gradient" - AM05_U_NMR_Nuclear_Shielding = "AM05+U NMR Nuclear Shielding" - AM05_U_NSCF_Line = "AM05+U NSCF Line" - AM05_U_NSCF_Uniform = "AM05+U NSCF Uniform" - AM05_U_Optic = "AM05+U Optic" - AM05_U_Static = "AM05+U Static" - AM05_U_Structure_Optimization = "AM05+U Structure Optimization" - AM05_U_Unrecognized = "AM05+U Unrecognized" - AM05_Unrecognized = "AM05 Unrecognized" - B3LYP_DFPT = "B3LYP DFPT" - B3LYP_DFPT_Dielectric = "B3LYP DFPT Dielectric" - B3LYP_Deformation = "B3LYP Deformation" - B3LYP_Dielectric = "B3LYP Dielectric" - B3LYP_Molecular_Dynamics = "B3LYP Molecular Dynamics" - B3LYP_NMR_Electric_Field_Gradient = "B3LYP NMR Electric Field Gradient" - B3LYP_NMR_Nuclear_Shielding = "B3LYP NMR Nuclear Shielding" - B3LYP_NSCF_Line = "B3LYP NSCF Line" - B3LYP_NSCF_Uniform = "B3LYP NSCF Uniform" - B3LYP_Optic = "B3LYP Optic" - B3LYP_Static = "B3LYP Static" - B3LYP_Structure_Optimization = "B3LYP Structure Optimization" - B3LYP_U_DFPT = "B3LYP+U DFPT" - B3LYP_U_DFPT_Dielectric = "B3LYP+U DFPT Dielectric" - B3LYP_U_Deformation = "B3LYP+U Deformation" - B3LYP_U_Dielectric = "B3LYP+U Dielectric" - B3LYP_U_Molecular_Dynamics = "B3LYP+U Molecular Dynamics" - B3LYP_U_NMR_Electric_Field_Gradient = "B3LYP+U NMR Electric Field Gradient" - B3LYP_U_NMR_Nuclear_Shielding = "B3LYP+U NMR Nuclear Shielding" - B3LYP_U_NSCF_Line = "B3LYP+U NSCF Line" - B3LYP_U_NSCF_Uniform = "B3LYP+U NSCF Uniform" - B3LYP_U_Optic = "B3LYP+U Optic" - B3LYP_U_Static = "B3LYP+U Static" - B3LYP_U_Structure_Optimization = "B3LYP+U Structure Optimization" - B3LYP_U_Unrecognized = "B3LYP+U Unrecognized" - B3LYP_Unrecognized = "B3LYP Unrecognized" - GGA_DFPT = "GGA DFPT" - GGA_DFPT_Dielectric = "GGA DFPT Dielectric" - GGA_Deformation = "GGA Deformation" - GGA_Dielectric = "GGA Dielectric" - GGA_Molecular_Dynamics = "GGA Molecular Dynamics" - GGA_NMR_Electric_Field_Gradient = "GGA NMR Electric Field Gradient" - GGA_NMR_Nuclear_Shielding = "GGA NMR Nuclear Shielding" - GGA_NSCF_Line = "GGA NSCF Line" - GGA_NSCF_Uniform = "GGA NSCF Uniform" - GGA_Optic = "GGA Optic" - GGA_Static = "GGA Static" - GGA_Structure_Optimization = "GGA Structure Optimization" - GGA_U_DFPT = "GGA+U DFPT" - GGA_U_DFPT_Dielectric = "GGA+U DFPT Dielectric" - GGA_U_Deformation = "GGA+U Deformation" - GGA_U_Dielectric = "GGA+U Dielectric" - GGA_U_Molecular_Dynamics = "GGA+U Molecular Dynamics" - GGA_U_NMR_Electric_Field_Gradient = "GGA+U NMR Electric Field Gradient" - GGA_U_NMR_Nuclear_Shielding = "GGA+U NMR Nuclear Shielding" - GGA_U_NSCF_Line = "GGA+U NSCF Line" - GGA_U_NSCF_Uniform = "GGA+U NSCF Uniform" - GGA_U_Optic = "GGA+U Optic" - GGA_U_Static = "GGA+U Static" - GGA_U_Structure_Optimization = "GGA+U Structure Optimization" - GGA_U_Unrecognized = "GGA+U Unrecognized" - GGA_Unrecognized = "GGA Unrecognized" - HFCus_DFPT = "HFCus DFPT" - HFCus_DFPT_Dielectric = "HFCus DFPT Dielectric" - HFCus_Deformation = "HFCus Deformation" - HFCus_Dielectric = "HFCus Dielectric" - HFCus_Molecular_Dynamics = "HFCus Molecular Dynamics" - HFCus_NMR_Electric_Field_Gradient = "HFCus NMR Electric Field Gradient" - HFCus_NMR_Nuclear_Shielding = "HFCus NMR Nuclear Shielding" - HFCus_NSCF_Line = "HFCus NSCF Line" - HFCus_NSCF_Uniform = "HFCus NSCF Uniform" - HFCus_Optic = "HFCus Optic" - HFCus_Static = "HFCus Static" - HFCus_Structure_Optimization = "HFCus Structure Optimization" - HFCus_U_DFPT = "HFCus+U DFPT" - HFCus_U_DFPT_Dielectric = "HFCus+U DFPT Dielectric" - HFCus_U_Deformation = "HFCus+U Deformation" - HFCus_U_Dielectric = "HFCus+U Dielectric" - HFCus_U_Molecular_Dynamics = "HFCus+U Molecular Dynamics" - HFCus_U_NMR_Electric_Field_Gradient = "HFCus+U NMR Electric Field Gradient" - HFCus_U_NMR_Nuclear_Shielding = "HFCus+U NMR Nuclear Shielding" - HFCus_U_NSCF_Line = "HFCus+U NSCF Line" - HFCus_U_NSCF_Uniform = "HFCus+U NSCF Uniform" - HFCus_U_Optic = "HFCus+U Optic" - HFCus_U_Static = "HFCus+U Static" - HFCus_U_Structure_Optimization = "HFCus+U Structure Optimization" - HFCus_U_Unrecognized = "HFCus+U Unrecognized" - HFCus_Unrecognized = "HFCus Unrecognized" - HF_DFPT = "HF DFPT" - HF_DFPT_Dielectric = "HF DFPT Dielectric" - HF_Deformation = "HF Deformation" - HF_Dielectric = "HF Dielectric" - HF_Molecular_Dynamics = "HF Molecular Dynamics" - HF_NMR_Electric_Field_Gradient = "HF NMR Electric Field Gradient" - HF_NMR_Nuclear_Shielding = "HF NMR Nuclear Shielding" - HF_NSCF_Line = "HF NSCF Line" - HF_NSCF_Uniform = "HF NSCF Uniform" - HF_Optic = "HF Optic" - HF_Static = "HF Static" - HF_Structure_Optimization = "HF Structure Optimization" - HF_U_DFPT = "HF+U DFPT" - HF_U_DFPT_Dielectric = "HF+U DFPT Dielectric" - HF_U_Deformation = "HF+U Deformation" - HF_U_Dielectric = "HF+U Dielectric" - HF_U_Molecular_Dynamics = "HF+U Molecular Dynamics" - HF_U_NMR_Electric_Field_Gradient = "HF+U NMR Electric Field Gradient" - HF_U_NMR_Nuclear_Shielding = "HF+U NMR Nuclear Shielding" - HF_U_NSCF_Line = "HF+U NSCF Line" - HF_U_NSCF_Uniform = "HF+U NSCF Uniform" - HF_U_Optic = "HF+U Optic" - HF_U_Static = "HF+U Static" - HF_U_Structure_Optimization = "HF+U Structure Optimization" - HF_U_Unrecognized = "HF+U Unrecognized" - HF_Unrecognized = "HF Unrecognized" - HSE03_DFPT = "HSE03 DFPT" - HSE03_DFPT_Dielectric = "HSE03 DFPT Dielectric" - HSE03_Deformation = "HSE03 Deformation" - HSE03_Dielectric = "HSE03 Dielectric" - HSE03_Molecular_Dynamics = "HSE03 Molecular Dynamics" - HSE03_NMR_Electric_Field_Gradient = "HSE03 NMR Electric Field Gradient" - HSE03_NMR_Nuclear_Shielding = "HSE03 NMR Nuclear Shielding" - HSE03_NSCF_Line = "HSE03 NSCF Line" - HSE03_NSCF_Uniform = "HSE03 NSCF Uniform" - HSE03_Optic = "HSE03 Optic" - HSE03_Static = "HSE03 Static" - HSE03_Structure_Optimization = "HSE03 Structure Optimization" - HSE03_U_DFPT = "HSE03+U DFPT" - HSE03_U_DFPT_Dielectric = "HSE03+U DFPT Dielectric" - HSE03_U_Deformation = "HSE03+U Deformation" - HSE03_U_Dielectric = "HSE03+U Dielectric" - HSE03_U_Molecular_Dynamics = "HSE03+U Molecular Dynamics" - HSE03_U_NMR_Electric_Field_Gradient = "HSE03+U NMR Electric Field Gradient" - HSE03_U_NMR_Nuclear_Shielding = "HSE03+U NMR Nuclear Shielding" - HSE03_U_NSCF_Line = "HSE03+U NSCF Line" - HSE03_U_NSCF_Uniform = "HSE03+U NSCF Uniform" - HSE03_U_Optic = "HSE03+U Optic" - HSE03_U_Static = "HSE03+U Static" - HSE03_U_Structure_Optimization = "HSE03+U Structure Optimization" - HSE03_U_Unrecognized = "HSE03+U Unrecognized" - HSE03_Unrecognized = "HSE03 Unrecognized" - HSE06_DFPT = "HSE06 DFPT" - HSE06_DFPT_Dielectric = "HSE06 DFPT Dielectric" - HSE06_Deformation = "HSE06 Deformation" - HSE06_Dielectric = "HSE06 Dielectric" - HSE06_Molecular_Dynamics = "HSE06 Molecular Dynamics" - HSE06_NMR_Electric_Field_Gradient = "HSE06 NMR Electric Field Gradient" - HSE06_NMR_Nuclear_Shielding = "HSE06 NMR Nuclear Shielding" - HSE06_NSCF_Line = "HSE06 NSCF Line" - HSE06_NSCF_Uniform = "HSE06 NSCF Uniform" - HSE06_Optic = "HSE06 Optic" - HSE06_Static = "HSE06 Static" - HSE06_Structure_Optimization = "HSE06 Structure Optimization" - HSE06_U_DFPT = "HSE06+U DFPT" - HSE06_U_DFPT_Dielectric = "HSE06+U DFPT Dielectric" - HSE06_U_Deformation = "HSE06+U Deformation" - HSE06_U_Dielectric = "HSE06+U Dielectric" - HSE06_U_Molecular_Dynamics = "HSE06+U Molecular Dynamics" - HSE06_U_NMR_Electric_Field_Gradient = "HSE06+U NMR Electric Field Gradient" - HSE06_U_NMR_Nuclear_Shielding = "HSE06+U NMR Nuclear Shielding" - HSE06_U_NSCF_Line = "HSE06+U NSCF Line" - HSE06_U_NSCF_Uniform = "HSE06+U NSCF Uniform" - HSE06_U_Optic = "HSE06+U Optic" - HSE06_U_Static = "HSE06+U Static" - HSE06_U_Structure_Optimization = "HSE06+U Structure Optimization" - HSE06_U_Unrecognized = "HSE06+U Unrecognized" - HSE06_Unrecognized = "HSE06 Unrecognized" - LDA_DFPT = "LDA DFPT" - LDA_DFPT_Dielectric = "LDA DFPT Dielectric" - LDA_Deformation = "LDA Deformation" - LDA_Dielectric = "LDA Dielectric" - LDA_Molecular_Dynamics = "LDA Molecular Dynamics" - LDA_NMR_Electric_Field_Gradient = "LDA NMR Electric Field Gradient" - LDA_NMR_Nuclear_Shielding = "LDA NMR Nuclear Shielding" - LDA_NSCF_Line = "LDA NSCF Line" - LDA_NSCF_Uniform = "LDA NSCF Uniform" - LDA_Optic = "LDA Optic" - LDA_Static = "LDA Static" - LDA_Structure_Optimization = "LDA Structure Optimization" - LDA_U_DFPT = "LDA+U DFPT" - LDA_U_DFPT_Dielectric = "LDA+U DFPT Dielectric" - LDA_U_Deformation = "LDA+U Deformation" - LDA_U_Dielectric = "LDA+U Dielectric" - LDA_U_Molecular_Dynamics = "LDA+U Molecular Dynamics" - LDA_U_NMR_Electric_Field_Gradient = "LDA+U NMR Electric Field Gradient" - LDA_U_NMR_Nuclear_Shielding = "LDA+U NMR Nuclear Shielding" - LDA_U_NSCF_Line = "LDA+U NSCF Line" - LDA_U_NSCF_Uniform = "LDA+U NSCF Uniform" - LDA_U_Optic = "LDA+U Optic" - LDA_U_Static = "LDA+U Static" - LDA_U_Structure_Optimization = "LDA+U Structure Optimization" - LDA_U_Unrecognized = "LDA+U Unrecognized" - LDA_Unrecognized = "LDA Unrecognized" - M06L_DFPT = "M06L DFPT" - M06L_DFPT_Dielectric = "M06L DFPT Dielectric" - M06L_Deformation = "M06L Deformation" - M06L_Dielectric = "M06L Dielectric" - M06L_Molecular_Dynamics = "M06L Molecular Dynamics" - M06L_NMR_Electric_Field_Gradient = "M06L NMR Electric Field Gradient" - M06L_NMR_Nuclear_Shielding = "M06L NMR Nuclear Shielding" - M06L_NSCF_Line = "M06L NSCF Line" - M06L_NSCF_Uniform = "M06L NSCF Uniform" - M06L_Optic = "M06L Optic" - M06L_Static = "M06L Static" - M06L_Structure_Optimization = "M06L Structure Optimization" - M06L_U_DFPT = "M06L+U DFPT" - M06L_U_DFPT_Dielectric = "M06L+U DFPT Dielectric" - M06L_U_Deformation = "M06L+U Deformation" - M06L_U_Dielectric = "M06L+U Dielectric" - M06L_U_Molecular_Dynamics = "M06L+U Molecular Dynamics" - M06L_U_NMR_Electric_Field_Gradient = "M06L+U NMR Electric Field Gradient" - M06L_U_NMR_Nuclear_Shielding = "M06L+U NMR Nuclear Shielding" - M06L_U_NSCF_Line = "M06L+U NSCF Line" - M06L_U_NSCF_Uniform = "M06L+U NSCF Uniform" - M06L_U_Optic = "M06L+U Optic" - M06L_U_Static = "M06L+U Static" - M06L_U_Structure_Optimization = "M06L+U Structure Optimization" - M06L_U_Unrecognized = "M06L+U Unrecognized" - M06L_Unrecognized = "M06L Unrecognized" - MBJL_DFPT = "MBJL DFPT" - MBJL_DFPT_Dielectric = "MBJL DFPT Dielectric" - MBJL_Deformation = "MBJL Deformation" - MBJL_Dielectric = "MBJL Dielectric" - MBJL_Molecular_Dynamics = "MBJL Molecular Dynamics" - MBJL_NMR_Electric_Field_Gradient = "MBJL NMR Electric Field Gradient" - MBJL_NMR_Nuclear_Shielding = "MBJL NMR Nuclear Shielding" - MBJL_NSCF_Line = "MBJL NSCF Line" - MBJL_NSCF_Uniform = "MBJL NSCF Uniform" - MBJL_Optic = "MBJL Optic" - MBJL_Static = "MBJL Static" - MBJL_Structure_Optimization = "MBJL Structure Optimization" - MBJL_U_DFPT = "MBJL+U DFPT" - MBJL_U_DFPT_Dielectric = "MBJL+U DFPT Dielectric" - MBJL_U_Deformation = "MBJL+U Deformation" - MBJL_U_Dielectric = "MBJL+U Dielectric" - MBJL_U_Molecular_Dynamics = "MBJL+U Molecular Dynamics" - MBJL_U_NMR_Electric_Field_Gradient = "MBJL+U NMR Electric Field Gradient" - MBJL_U_NMR_Nuclear_Shielding = "MBJL+U NMR Nuclear Shielding" - MBJL_U_NSCF_Line = "MBJL+U NSCF Line" - MBJL_U_NSCF_Uniform = "MBJL+U NSCF Uniform" - MBJL_U_Optic = "MBJL+U Optic" - MBJL_U_Static = "MBJL+U Static" - MBJL_U_Structure_Optimization = "MBJL+U Structure Optimization" - MBJL_U_Unrecognized = "MBJL+U Unrecognized" - MBJL_Unrecognized = "MBJL Unrecognized" - MS0_DFPT = "MS0 DFPT" - MS0_DFPT_Dielectric = "MS0 DFPT Dielectric" - MS0_Deformation = "MS0 Deformation" - MS0_Dielectric = "MS0 Dielectric" - MS0_Molecular_Dynamics = "MS0 Molecular Dynamics" - MS0_NMR_Electric_Field_Gradient = "MS0 NMR Electric Field Gradient" - MS0_NMR_Nuclear_Shielding = "MS0 NMR Nuclear Shielding" - MS0_NSCF_Line = "MS0 NSCF Line" - MS0_NSCF_Uniform = "MS0 NSCF Uniform" - MS0_Optic = "MS0 Optic" - MS0_Static = "MS0 Static" - MS0_Structure_Optimization = "MS0 Structure Optimization" - MS0_U_DFPT = "MS0+U DFPT" - MS0_U_DFPT_Dielectric = "MS0+U DFPT Dielectric" - MS0_U_Deformation = "MS0+U Deformation" - MS0_U_Dielectric = "MS0+U Dielectric" - MS0_U_Molecular_Dynamics = "MS0+U Molecular Dynamics" - MS0_U_NMR_Electric_Field_Gradient = "MS0+U NMR Electric Field Gradient" - MS0_U_NMR_Nuclear_Shielding = "MS0+U NMR Nuclear Shielding" - MS0_U_NSCF_Line = "MS0+U NSCF Line" - MS0_U_NSCF_Uniform = "MS0+U NSCF Uniform" - MS0_U_Optic = "MS0+U Optic" - MS0_U_Static = "MS0+U Static" - MS0_U_Structure_Optimization = "MS0+U Structure Optimization" - MS0_U_Unrecognized = "MS0+U Unrecognized" - MS0_Unrecognized = "MS0 Unrecognized" - MS1_DFPT = "MS1 DFPT" - MS1_DFPT_Dielectric = "MS1 DFPT Dielectric" - MS1_Deformation = "MS1 Deformation" - MS1_Dielectric = "MS1 Dielectric" - MS1_Molecular_Dynamics = "MS1 Molecular Dynamics" - MS1_NMR_Electric_Field_Gradient = "MS1 NMR Electric Field Gradient" - MS1_NMR_Nuclear_Shielding = "MS1 NMR Nuclear Shielding" - MS1_NSCF_Line = "MS1 NSCF Line" - MS1_NSCF_Uniform = "MS1 NSCF Uniform" - MS1_Optic = "MS1 Optic" - MS1_Static = "MS1 Static" - MS1_Structure_Optimization = "MS1 Structure Optimization" - MS1_U_DFPT = "MS1+U DFPT" - MS1_U_DFPT_Dielectric = "MS1+U DFPT Dielectric" - MS1_U_Deformation = "MS1+U Deformation" - MS1_U_Dielectric = "MS1+U Dielectric" - MS1_U_Molecular_Dynamics = "MS1+U Molecular Dynamics" - MS1_U_NMR_Electric_Field_Gradient = "MS1+U NMR Electric Field Gradient" - MS1_U_NMR_Nuclear_Shielding = "MS1+U NMR Nuclear Shielding" - MS1_U_NSCF_Line = "MS1+U NSCF Line" - MS1_U_NSCF_Uniform = "MS1+U NSCF Uniform" - MS1_U_Optic = "MS1+U Optic" - MS1_U_Static = "MS1+U Static" - MS1_U_Structure_Optimization = "MS1+U Structure Optimization" - MS1_U_Unrecognized = "MS1+U Unrecognized" - MS1_Unrecognized = "MS1 Unrecognized" - MS2_DFPT = "MS2 DFPT" - MS2_DFPT_Dielectric = "MS2 DFPT Dielectric" - MS2_Deformation = "MS2 Deformation" - MS2_Dielectric = "MS2 Dielectric" - MS2_Molecular_Dynamics = "MS2 Molecular Dynamics" - MS2_NMR_Electric_Field_Gradient = "MS2 NMR Electric Field Gradient" - MS2_NMR_Nuclear_Shielding = "MS2 NMR Nuclear Shielding" - MS2_NSCF_Line = "MS2 NSCF Line" - MS2_NSCF_Uniform = "MS2 NSCF Uniform" - MS2_Optic = "MS2 Optic" - MS2_Static = "MS2 Static" - MS2_Structure_Optimization = "MS2 Structure Optimization" - MS2_U_DFPT = "MS2+U DFPT" - MS2_U_DFPT_Dielectric = "MS2+U DFPT Dielectric" - MS2_U_Deformation = "MS2+U Deformation" - MS2_U_Dielectric = "MS2+U Dielectric" - MS2_U_Molecular_Dynamics = "MS2+U Molecular Dynamics" - MS2_U_NMR_Electric_Field_Gradient = "MS2+U NMR Electric Field Gradient" - MS2_U_NMR_Nuclear_Shielding = "MS2+U NMR Nuclear Shielding" - MS2_U_NSCF_Line = "MS2+U NSCF Line" - MS2_U_NSCF_Uniform = "MS2+U NSCF Uniform" - MS2_U_Optic = "MS2+U Optic" - MS2_U_Static = "MS2+U Static" - MS2_U_Structure_Optimization = "MS2+U Structure Optimization" - MS2_U_Unrecognized = "MS2+U Unrecognized" - MS2_Unrecognized = "MS2 Unrecognized" - PBE0_DFPT = "PBE0 DFPT" - PBE0_DFPT_Dielectric = "PBE0 DFPT Dielectric" - PBE0_Deformation = "PBE0 Deformation" - PBE0_Dielectric = "PBE0 Dielectric" - PBE0_Molecular_Dynamics = "PBE0 Molecular Dynamics" - PBE0_NMR_Electric_Field_Gradient = "PBE0 NMR Electric Field Gradient" - PBE0_NMR_Nuclear_Shielding = "PBE0 NMR Nuclear Shielding" - PBE0_NSCF_Line = "PBE0 NSCF Line" - PBE0_NSCF_Uniform = "PBE0 NSCF Uniform" - PBE0_Optic = "PBE0 Optic" - PBE0_Static = "PBE0 Static" - PBE0_Structure_Optimization = "PBE0 Structure Optimization" - PBE0_U_DFPT = "PBE0+U DFPT" - PBE0_U_DFPT_Dielectric = "PBE0+U DFPT Dielectric" - PBE0_U_Deformation = "PBE0+U Deformation" - PBE0_U_Dielectric = "PBE0+U Dielectric" - PBE0_U_Molecular_Dynamics = "PBE0+U Molecular Dynamics" - PBE0_U_NMR_Electric_Field_Gradient = "PBE0+U NMR Electric Field Gradient" - PBE0_U_NMR_Nuclear_Shielding = "PBE0+U NMR Nuclear Shielding" - PBE0_U_NSCF_Line = "PBE0+U NSCF Line" - PBE0_U_NSCF_Uniform = "PBE0+U NSCF Uniform" - PBE0_U_Optic = "PBE0+U Optic" - PBE0_U_Static = "PBE0+U Static" - PBE0_U_Structure_Optimization = "PBE0+U Structure Optimization" - PBE0_U_Unrecognized = "PBE0+U Unrecognized" - PBE0_Unrecognized = "PBE0 Unrecognized" - PBE_DFPT = "PBE DFPT" - PBE_DFPT_Dielectric = "PBE DFPT Dielectric" - PBE_Deformation = "PBE Deformation" - PBE_Dielectric = "PBE Dielectric" - PBE_Molecular_Dynamics = "PBE Molecular Dynamics" - PBE_NMR_Electric_Field_Gradient = "PBE NMR Electric Field Gradient" - PBE_NMR_Nuclear_Shielding = "PBE NMR Nuclear Shielding" - PBE_NSCF_Line = "PBE NSCF Line" - PBE_NSCF_Uniform = "PBE NSCF Uniform" - PBE_Optic = "PBE Optic" - PBE_Static = "PBE Static" - PBE_Structure_Optimization = "PBE Structure Optimization" - PBE_U_DFPT = "PBE+U DFPT" - PBE_U_DFPT_Dielectric = "PBE+U DFPT Dielectric" - PBE_U_Deformation = "PBE+U Deformation" - PBE_U_Dielectric = "PBE+U Dielectric" - PBE_U_Molecular_Dynamics = "PBE+U Molecular Dynamics" - PBE_U_NMR_Electric_Field_Gradient = "PBE+U NMR Electric Field Gradient" - PBE_U_NMR_Nuclear_Shielding = "PBE+U NMR Nuclear Shielding" - PBE_U_NSCF_Line = "PBE+U NSCF Line" - PBE_U_NSCF_Uniform = "PBE+U NSCF Uniform" - PBE_U_Optic = "PBE+U Optic" - PBE_U_Static = "PBE+U Static" - PBE_U_Structure_Optimization = "PBE+U Structure Optimization" - PBE_U_Unrecognized = "PBE+U Unrecognized" - PBE_Unrecognized = "PBE Unrecognized" - PBEsol_DFPT = "PBEsol DFPT" - PBEsol_DFPT_Dielectric = "PBEsol DFPT Dielectric" - PBEsol_Deformation = "PBEsol Deformation" - PBEsol_Dielectric = "PBEsol Dielectric" - PBEsol_Molecular_Dynamics = "PBEsol Molecular Dynamics" - PBEsol_NMR_Electric_Field_Gradient = "PBEsol NMR Electric Field Gradient" - PBEsol_NMR_Nuclear_Shielding = "PBEsol NMR Nuclear Shielding" - PBEsol_NSCF_Line = "PBEsol NSCF Line" - PBEsol_NSCF_Uniform = "PBEsol NSCF Uniform" - PBEsol_Optic = "PBEsol Optic" - PBEsol_Static = "PBEsol Static" - PBEsol_Structure_Optimization = "PBEsol Structure Optimization" - PBEsol_U_DFPT = "PBEsol+U DFPT" - PBEsol_U_DFPT_Dielectric = "PBEsol+U DFPT Dielectric" - PBEsol_U_Deformation = "PBEsol+U Deformation" - PBEsol_U_Dielectric = "PBEsol+U Dielectric" - PBEsol_U_Molecular_Dynamics = "PBEsol+U Molecular Dynamics" - PBEsol_U_NMR_Electric_Field_Gradient = "PBEsol+U NMR Electric Field Gradient" - PBEsol_U_NMR_Nuclear_Shielding = "PBEsol+U NMR Nuclear Shielding" - PBEsol_U_NSCF_Line = "PBEsol+U NSCF Line" - PBEsol_U_NSCF_Uniform = "PBEsol+U NSCF Uniform" - PBEsol_U_Optic = "PBEsol+U Optic" - PBEsol_U_Static = "PBEsol+U Static" - PBEsol_U_Structure_Optimization = "PBEsol+U Structure Optimization" - PBEsol_U_Unrecognized = "PBEsol+U Unrecognized" - PBEsol_Unrecognized = "PBEsol Unrecognized" - RTPSS_DFPT = "RTPSS DFPT" - RTPSS_DFPT_Dielectric = "RTPSS DFPT Dielectric" - RTPSS_Deformation = "RTPSS Deformation" - RTPSS_Dielectric = "RTPSS Dielectric" - RTPSS_Molecular_Dynamics = "RTPSS Molecular Dynamics" - RTPSS_NMR_Electric_Field_Gradient = "RTPSS NMR Electric Field Gradient" - RTPSS_NMR_Nuclear_Shielding = "RTPSS NMR Nuclear Shielding" - RTPSS_NSCF_Line = "RTPSS NSCF Line" - RTPSS_NSCF_Uniform = "RTPSS NSCF Uniform" - RTPSS_Optic = "RTPSS Optic" - RTPSS_Static = "RTPSS Static" - RTPSS_Structure_Optimization = "RTPSS Structure Optimization" - RTPSS_U_DFPT = "RTPSS+U DFPT" - RTPSS_U_DFPT_Dielectric = "RTPSS+U DFPT Dielectric" - RTPSS_U_Deformation = "RTPSS+U Deformation" - RTPSS_U_Dielectric = "RTPSS+U Dielectric" - RTPSS_U_Molecular_Dynamics = "RTPSS+U Molecular Dynamics" - RTPSS_U_NMR_Electric_Field_Gradient = "RTPSS+U NMR Electric Field Gradient" - RTPSS_U_NMR_Nuclear_Shielding = "RTPSS+U NMR Nuclear Shielding" - RTPSS_U_NSCF_Line = "RTPSS+U NSCF Line" - RTPSS_U_NSCF_Uniform = "RTPSS+U NSCF Uniform" - RTPSS_U_Optic = "RTPSS+U Optic" - RTPSS_U_Static = "RTPSS+U Static" - RTPSS_U_Structure_Optimization = "RTPSS+U Structure Optimization" - RTPSS_U_Unrecognized = "RTPSS+U Unrecognized" - RTPSS_Unrecognized = "RTPSS Unrecognized" - SCAN_DFPT = "SCAN DFPT" - SCAN_DFPT_Dielectric = "SCAN DFPT Dielectric" - SCAN_Deformation = "SCAN Deformation" - SCAN_Dielectric = "SCAN Dielectric" - SCAN_Molecular_Dynamics = "SCAN Molecular Dynamics" - SCAN_NMR_Electric_Field_Gradient = "SCAN NMR Electric Field Gradient" - SCAN_NMR_Nuclear_Shielding = "SCAN NMR Nuclear Shielding" - SCAN_NSCF_Line = "SCAN NSCF Line" - SCAN_NSCF_Uniform = "SCAN NSCF Uniform" - SCAN_Optic = "SCAN Optic" - SCAN_Static = "SCAN Static" - SCAN_Structure_Optimization = "SCAN Structure Optimization" - SCAN_U_DFPT = "SCAN+U DFPT" - SCAN_U_DFPT_Dielectric = "SCAN+U DFPT Dielectric" - SCAN_U_Deformation = "SCAN+U Deformation" - SCAN_U_Dielectric = "SCAN+U Dielectric" - SCAN_U_Molecular_Dynamics = "SCAN+U Molecular Dynamics" - SCAN_U_NMR_Electric_Field_Gradient = "SCAN+U NMR Electric Field Gradient" - SCAN_U_NMR_Nuclear_Shielding = "SCAN+U NMR Nuclear Shielding" - SCAN_U_NSCF_Line = "SCAN+U NSCF Line" - SCAN_U_NSCF_Uniform = "SCAN+U NSCF Uniform" - SCAN_U_Optic = "SCAN+U Optic" - SCAN_U_Static = "SCAN+U Static" - SCAN_U_Structure_Optimization = "SCAN+U Structure Optimization" - SCAN_U_Unrecognized = "SCAN+U Unrecognized" - SCAN_Unrecognized = "SCAN Unrecognized" - SCAN_rVV10_DFPT = "SCAN-rVV10 DFPT" - SCAN_rVV10_DFPT_Dielectric = "SCAN-rVV10 DFPT Dielectric" - SCAN_rVV10_Deformation = "SCAN-rVV10 Deformation" - SCAN_rVV10_Dielectric = "SCAN-rVV10 Dielectric" - SCAN_rVV10_Molecular_Dynamics = "SCAN-rVV10 Molecular Dynamics" - SCAN_rVV10_NMR_Electric_Field_Gradient = "SCAN-rVV10 NMR Electric Field Gradient" - SCAN_rVV10_NMR_Nuclear_Shielding = "SCAN-rVV10 NMR Nuclear Shielding" - SCAN_rVV10_NSCF_Line = "SCAN-rVV10 NSCF Line" - SCAN_rVV10_NSCF_Uniform = "SCAN-rVV10 NSCF Uniform" - SCAN_rVV10_Optic = "SCAN-rVV10 Optic" - SCAN_rVV10_Static = "SCAN-rVV10 Static" - SCAN_rVV10_Structure_Optimization = "SCAN-rVV10 Structure Optimization" - SCAN_rVV10_U_DFPT = "SCAN-rVV10+U DFPT" - SCAN_rVV10_U_DFPT_Dielectric = "SCAN-rVV10+U DFPT Dielectric" - 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_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" - SCAN_rVV10_U_Optic = "SCAN-rVV10+U Optic" - SCAN_rVV10_U_Static = "SCAN-rVV10+U Static" - SCAN_rVV10_U_Structure_Optimization = "SCAN-rVV10+U Structure Optimization" - SCAN_rVV10_U_Unrecognized = "SCAN-rVV10+U Unrecognized" - SCAN_rVV10_Unrecognized = "SCAN-rVV10 Unrecognized" - TPSS_DFPT = "TPSS DFPT" - TPSS_DFPT_Dielectric = "TPSS DFPT Dielectric" - TPSS_Deformation = "TPSS Deformation" - TPSS_Dielectric = "TPSS Dielectric" - TPSS_Molecular_Dynamics = "TPSS Molecular Dynamics" - TPSS_NMR_Electric_Field_Gradient = "TPSS NMR Electric Field Gradient" - TPSS_NMR_Nuclear_Shielding = "TPSS NMR Nuclear Shielding" - TPSS_NSCF_Line = "TPSS NSCF Line" - TPSS_NSCF_Uniform = "TPSS NSCF Uniform" - TPSS_Optic = "TPSS Optic" - TPSS_Static = "TPSS Static" - TPSS_Structure_Optimization = "TPSS Structure Optimization" - TPSS_U_DFPT = "TPSS+U DFPT" - TPSS_U_DFPT_Dielectric = "TPSS+U DFPT Dielectric" - TPSS_U_Deformation = "TPSS+U Deformation" - TPSS_U_Dielectric = "TPSS+U Dielectric" - TPSS_U_Molecular_Dynamics = "TPSS+U Molecular Dynamics" - TPSS_U_NMR_Electric_Field_Gradient = "TPSS+U NMR Electric Field Gradient" - TPSS_U_NMR_Nuclear_Shielding = "TPSS+U NMR Nuclear Shielding" - TPSS_U_NSCF_Line = "TPSS+U NSCF Line" - TPSS_U_NSCF_Uniform = "TPSS+U NSCF Uniform" - TPSS_U_Optic = "TPSS+U Optic" - TPSS_U_Static = "TPSS+U Static" - TPSS_U_Structure_Optimization = "TPSS+U Structure Optimization" - TPSS_U_Unrecognized = "TPSS+U Unrecognized" - TPSS_Unrecognized = "TPSS Unrecognized" - optB86b_DFPT = "optB86b DFPT" - optB86b_DFPT_Dielectric = "optB86b DFPT Dielectric" - optB86b_Deformation = "optB86b Deformation" - optB86b_Dielectric = "optB86b Dielectric" - optB86b_Molecular_Dynamics = "optB86b Molecular Dynamics" - optB86b_NMR_Electric_Field_Gradient = "optB86b NMR Electric Field Gradient" - optB86b_NMR_Nuclear_Shielding = "optB86b NMR Nuclear Shielding" - optB86b_NSCF_Line = "optB86b NSCF Line" - optB86b_NSCF_Uniform = "optB86b NSCF Uniform" - optB86b_Optic = "optB86b Optic" - optB86b_Static = "optB86b Static" - optB86b_Structure_Optimization = "optB86b Structure Optimization" - optB86b_U_DFPT = "optB86b+U DFPT" - optB86b_U_DFPT_Dielectric = "optB86b+U DFPT Dielectric" - optB86b_U_Deformation = "optB86b+U Deformation" - optB86b_U_Dielectric = "optB86b+U Dielectric" - optB86b_U_Molecular_Dynamics = "optB86b+U Molecular Dynamics" - optB86b_U_NMR_Electric_Field_Gradient = "optB86b+U NMR Electric Field Gradient" - optB86b_U_NMR_Nuclear_Shielding = "optB86b+U NMR Nuclear Shielding" - optB86b_U_NSCF_Line = "optB86b+U NSCF Line" - optB86b_U_NSCF_Uniform = "optB86b+U NSCF Uniform" - optB86b_U_Optic = "optB86b+U Optic" - optB86b_U_Static = "optB86b+U Static" - optB86b_U_Structure_Optimization = "optB86b+U Structure Optimization" - optB86b_U_Unrecognized = "optB86b+U Unrecognized" - optB86b_Unrecognized = "optB86b Unrecognized" - optB86b_vdW_DFPT = "optB86b-vdW DFPT" - optB86b_vdW_DFPT_Dielectric = "optB86b-vdW DFPT Dielectric" - optB86b_vdW_Deformation = "optB86b-vdW Deformation" - optB86b_vdW_Dielectric = "optB86b-vdW Dielectric" - optB86b_vdW_Molecular_Dynamics = "optB86b-vdW Molecular Dynamics" - optB86b_vdW_NMR_Electric_Field_Gradient = "optB86b-vdW NMR Electric Field Gradient" - optB86b_vdW_NMR_Nuclear_Shielding = "optB86b-vdW NMR Nuclear Shielding" - optB86b_vdW_NSCF_Line = "optB86b-vdW NSCF Line" - optB86b_vdW_NSCF_Uniform = "optB86b-vdW NSCF Uniform" - optB86b_vdW_Optic = "optB86b-vdW Optic" - optB86b_vdW_Static = "optB86b-vdW Static" - optB86b_vdW_Structure_Optimization = "optB86b-vdW Structure Optimization" - optB86b_vdW_U_DFPT = "optB86b-vdW+U DFPT" - optB86b_vdW_U_DFPT_Dielectric = "optB86b-vdW+U DFPT Dielectric" - 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_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" - optB86b_vdW_U_Optic = "optB86b-vdW+U Optic" - optB86b_vdW_U_Static = "optB86b-vdW+U Static" - optB86b_vdW_U_Structure_Optimization = "optB86b-vdW+U Structure Optimization" - optB86b_vdW_U_Unrecognized = "optB86b-vdW+U Unrecognized" - optB86b_vdW_Unrecognized = "optB86b-vdW Unrecognized" - optB88_DFPT = "optB88 DFPT" - optB88_DFPT_Dielectric = "optB88 DFPT Dielectric" - optB88_Deformation = "optB88 Deformation" - optB88_Dielectric = "optB88 Dielectric" - optB88_Molecular_Dynamics = "optB88 Molecular Dynamics" - optB88_NMR_Electric_Field_Gradient = "optB88 NMR Electric Field Gradient" - optB88_NMR_Nuclear_Shielding = "optB88 NMR Nuclear Shielding" - optB88_NSCF_Line = "optB88 NSCF Line" - optB88_NSCF_Uniform = "optB88 NSCF Uniform" - optB88_Optic = "optB88 Optic" - optB88_Static = "optB88 Static" - optB88_Structure_Optimization = "optB88 Structure Optimization" - optB88_U_DFPT = "optB88+U DFPT" - optB88_U_DFPT_Dielectric = "optB88+U DFPT Dielectric" - optB88_U_Deformation = "optB88+U Deformation" - optB88_U_Dielectric = "optB88+U Dielectric" - optB88_U_Molecular_Dynamics = "optB88+U Molecular Dynamics" - optB88_U_NMR_Electric_Field_Gradient = "optB88+U NMR Electric Field Gradient" - optB88_U_NMR_Nuclear_Shielding = "optB88+U NMR Nuclear Shielding" - optB88_U_NSCF_Line = "optB88+U NSCF Line" - optB88_U_NSCF_Uniform = "optB88+U NSCF Uniform" - optB88_U_Optic = "optB88+U Optic" - optB88_U_Static = "optB88+U Static" - optB88_U_Structure_Optimization = "optB88+U Structure Optimization" - optB88_U_Unrecognized = "optB88+U Unrecognized" - optB88_Unrecognized = "optB88 Unrecognized" - optB88_vdW_DFPT = "optB88-vdW DFPT" - optB88_vdW_DFPT_Dielectric = "optB88-vdW DFPT Dielectric" - optB88_vdW_Deformation = "optB88-vdW Deformation" - optB88_vdW_Dielectric = "optB88-vdW Dielectric" - optB88_vdW_Molecular_Dynamics = "optB88-vdW Molecular Dynamics" - optB88_vdW_NMR_Electric_Field_Gradient = "optB88-vdW NMR Electric Field Gradient" - optB88_vdW_NMR_Nuclear_Shielding = "optB88-vdW NMR Nuclear Shielding" - optB88_vdW_NSCF_Line = "optB88-vdW NSCF Line" - optB88_vdW_NSCF_Uniform = "optB88-vdW NSCF Uniform" - optB88_vdW_Optic = "optB88-vdW Optic" - optB88_vdW_Static = "optB88-vdW Static" - optB88_vdW_Structure_Optimization = "optB88-vdW Structure Optimization" - optB88_vdW_U_DFPT = "optB88-vdW+U DFPT" - optB88_vdW_U_DFPT_Dielectric = "optB88-vdW+U DFPT Dielectric" - 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_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" - optB88_vdW_U_Optic = "optB88-vdW+U Optic" - optB88_vdW_U_Static = "optB88-vdW+U Static" - optB88_vdW_U_Structure_Optimization = "optB88-vdW+U Structure Optimization" - optB88_vdW_U_Unrecognized = "optB88-vdW+U Unrecognized" - optB88_vdW_Unrecognized = "optB88-vdW Unrecognized" - optPBE_DFPT = "optPBE DFPT" - optPBE_DFPT_Dielectric = "optPBE DFPT Dielectric" - optPBE_Deformation = "optPBE Deformation" - optPBE_Dielectric = "optPBE Dielectric" - optPBE_Molecular_Dynamics = "optPBE Molecular Dynamics" - optPBE_NMR_Electric_Field_Gradient = "optPBE NMR Electric Field Gradient" - optPBE_NMR_Nuclear_Shielding = "optPBE NMR Nuclear Shielding" - optPBE_NSCF_Line = "optPBE NSCF Line" - optPBE_NSCF_Uniform = "optPBE NSCF Uniform" - optPBE_Optic = "optPBE Optic" - optPBE_Static = "optPBE Static" - optPBE_Structure_Optimization = "optPBE Structure Optimization" - optPBE_U_DFPT = "optPBE+U DFPT" - optPBE_U_DFPT_Dielectric = "optPBE+U DFPT Dielectric" - optPBE_U_Deformation = "optPBE+U Deformation" - optPBE_U_Dielectric = "optPBE+U Dielectric" - optPBE_U_Molecular_Dynamics = "optPBE+U Molecular Dynamics" - optPBE_U_NMR_Electric_Field_Gradient = "optPBE+U NMR Electric Field Gradient" - optPBE_U_NMR_Nuclear_Shielding = "optPBE+U NMR Nuclear Shielding" - optPBE_U_NSCF_Line = "optPBE+U NSCF Line" - optPBE_U_NSCF_Uniform = "optPBE+U NSCF Uniform" - optPBE_U_Optic = "optPBE+U Optic" - optPBE_U_Static = "optPBE+U Static" - optPBE_U_Structure_Optimization = "optPBE+U Structure Optimization" - optPBE_U_Unrecognized = "optPBE+U Unrecognized" - optPBE_Unrecognized = "optPBE Unrecognized" - optPBE_vdW_DFPT = "optPBE-vdW DFPT" - optPBE_vdW_DFPT_Dielectric = "optPBE-vdW DFPT Dielectric" - optPBE_vdW_Deformation = "optPBE-vdW Deformation" - optPBE_vdW_Dielectric = "optPBE-vdW Dielectric" - optPBE_vdW_Molecular_Dynamics = "optPBE-vdW Molecular Dynamics" - optPBE_vdW_NMR_Electric_Field_Gradient = "optPBE-vdW NMR Electric Field Gradient" - optPBE_vdW_NMR_Nuclear_Shielding = "optPBE-vdW NMR Nuclear Shielding" - optPBE_vdW_NSCF_Line = "optPBE-vdW NSCF Line" - optPBE_vdW_NSCF_Uniform = "optPBE-vdW NSCF Uniform" - optPBE_vdW_Optic = "optPBE-vdW Optic" - optPBE_vdW_Static = "optPBE-vdW Static" - optPBE_vdW_Structure_Optimization = "optPBE-vdW Structure Optimization" - optPBE_vdW_U_DFPT = "optPBE-vdW+U DFPT" - optPBE_vdW_U_DFPT_Dielectric = "optPBE-vdW+U DFPT Dielectric" - 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_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" - optPBE_vdW_U_Optic = "optPBE-vdW+U Optic" - optPBE_vdW_U_Static = "optPBE-vdW+U Static" - optPBE_vdW_U_Structure_Optimization = "optPBE-vdW+U Structure Optimization" - optPBE_vdW_U_Unrecognized = "optPBE-vdW+U Unrecognized" - optPBE_vdW_Unrecognized = "optPBE-vdW Unrecognized" - r2SCAN_DFPT = "r2SCAN DFPT" - r2SCAN_DFPT_Dielectric = "r2SCAN DFPT Dielectric" - r2SCAN_Deformation = "r2SCAN Deformation" - r2SCAN_Dielectric = "r2SCAN Dielectric" - r2SCAN_Molecular_Dynamics = "r2SCAN Molecular Dynamics" - r2SCAN_NMR_Electric_Field_Gradient = "r2SCAN NMR Electric Field Gradient" - r2SCAN_NMR_Nuclear_Shielding = "r2SCAN NMR Nuclear Shielding" - r2SCAN_NSCF_Line = "r2SCAN NSCF Line" - r2SCAN_NSCF_Uniform = "r2SCAN NSCF Uniform" - r2SCAN_Optic = "r2SCAN Optic" - r2SCAN_Static = "r2SCAN Static" - r2SCAN_Structure_Optimization = "r2SCAN Structure Optimization" - r2SCAN_U_DFPT = "r2SCAN+U DFPT" - r2SCAN_U_DFPT_Dielectric = "r2SCAN+U DFPT Dielectric" - r2SCAN_U_Deformation = "r2SCAN+U Deformation" - r2SCAN_U_Dielectric = "r2SCAN+U Dielectric" - r2SCAN_U_Molecular_Dynamics = "r2SCAN+U Molecular Dynamics" - r2SCAN_U_NMR_Electric_Field_Gradient = "r2SCAN+U NMR Electric Field Gradient" - r2SCAN_U_NMR_Nuclear_Shielding = "r2SCAN+U NMR Nuclear Shielding" - r2SCAN_U_NSCF_Line = "r2SCAN+U NSCF Line" - r2SCAN_U_NSCF_Uniform = "r2SCAN+U NSCF Uniform" - r2SCAN_U_Optic = "r2SCAN+U Optic" - r2SCAN_U_Static = "r2SCAN+U Static" - r2SCAN_U_Structure_Optimization = "r2SCAN+U Structure Optimization" - r2SCAN_U_Unrecognized = "r2SCAN+U Unrecognized" - r2SCAN_Unrecognized = "r2SCAN Unrecognized" - r2SCAN_rVV10_DFPT = "r2SCAN-rVV10 DFPT" - r2SCAN_rVV10_DFPT_Dielectric = "r2SCAN-rVV10 DFPT Dielectric" - 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_Nuclear_Shielding = "r2SCAN-rVV10 NMR Nuclear Shielding" - r2SCAN_rVV10_NSCF_Line = "r2SCAN-rVV10 NSCF Line" - r2SCAN_rVV10_NSCF_Uniform = "r2SCAN-rVV10 NSCF Uniform" - r2SCAN_rVV10_Optic = "r2SCAN-rVV10 Optic" - r2SCAN_rVV10_Static = "r2SCAN-rVV10 Static" - r2SCAN_rVV10_Structure_Optimization = "r2SCAN-rVV10 Structure Optimization" - r2SCAN_rVV10_U_DFPT = "r2SCAN-rVV10+U DFPT" - r2SCAN_rVV10_U_DFPT_Dielectric = "r2SCAN-rVV10+U DFPT Dielectric" - 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_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" - r2SCAN_rVV10_U_Optic = "r2SCAN-rVV10+U Optic" - r2SCAN_rVV10_U_Static = "r2SCAN-rVV10+U Static" - r2SCAN_rVV10_U_Structure_Optimization = "r2SCAN-rVV10+U Structure Optimization" - r2SCAN_rVV10_U_Unrecognized = "r2SCAN-rVV10+U Unrecognized" - r2SCAN_rVV10_Unrecognized = "r2SCAN-rVV10 Unrecognized" - revPBE_DFPT = "revPBE DFPT" - revPBE_DFPT_Dielectric = "revPBE DFPT Dielectric" - revPBE_Deformation = "revPBE Deformation" - revPBE_Dielectric = "revPBE Dielectric" - revPBE_Molecular_Dynamics = "revPBE Molecular Dynamics" - revPBE_NMR_Electric_Field_Gradient = "revPBE NMR Electric Field Gradient" - revPBE_NMR_Nuclear_Shielding = "revPBE NMR Nuclear Shielding" - revPBE_NSCF_Line = "revPBE NSCF Line" - revPBE_NSCF_Uniform = "revPBE NSCF Uniform" - revPBE_Optic = "revPBE Optic" - revPBE_PADE_DFPT = "revPBE+PADE DFPT" - revPBE_PADE_DFPT_Dielectric = "revPBE+PADE DFPT Dielectric" - revPBE_PADE_Deformation = "revPBE+PADE Deformation" - revPBE_PADE_Dielectric = "revPBE+PADE Dielectric" - revPBE_PADE_Molecular_Dynamics = "revPBE+PADE Molecular Dynamics" - revPBE_PADE_NMR_Electric_Field_Gradient = "revPBE+PADE NMR Electric Field Gradient" - revPBE_PADE_NMR_Nuclear_Shielding = "revPBE+PADE NMR Nuclear Shielding" - revPBE_PADE_NSCF_Line = "revPBE+PADE NSCF Line" - revPBE_PADE_NSCF_Uniform = "revPBE+PADE NSCF Uniform" - revPBE_PADE_Optic = "revPBE+PADE Optic" - revPBE_PADE_Static = "revPBE+PADE Static" - revPBE_PADE_Structure_Optimization = "revPBE+PADE Structure Optimization" - revPBE_PADE_U_DFPT = "revPBE+PADE+U DFPT" - revPBE_PADE_U_DFPT_Dielectric = "revPBE+PADE+U DFPT Dielectric" - 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_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" - revPBE_PADE_U_Optic = "revPBE+PADE+U Optic" - revPBE_PADE_U_Static = "revPBE+PADE+U Static" - revPBE_PADE_U_Structure_Optimization = "revPBE+PADE+U Structure Optimization" - revPBE_PADE_U_Unrecognized = "revPBE+PADE+U Unrecognized" - revPBE_PADE_Unrecognized = "revPBE+PADE Unrecognized" - revPBE_Static = "revPBE Static" - revPBE_Structure_Optimization = "revPBE Structure Optimization" - revPBE_U_DFPT = "revPBE+U DFPT" - revPBE_U_DFPT_Dielectric = "revPBE+U DFPT Dielectric" - revPBE_U_Deformation = "revPBE+U Deformation" - revPBE_U_Dielectric = "revPBE+U Dielectric" - revPBE_U_Molecular_Dynamics = "revPBE+U Molecular Dynamics" - revPBE_U_NMR_Electric_Field_Gradient = "revPBE+U NMR Electric Field Gradient" - revPBE_U_NMR_Nuclear_Shielding = "revPBE+U NMR Nuclear Shielding" - revPBE_U_NSCF_Line = "revPBE+U NSCF Line" - revPBE_U_NSCF_Uniform = "revPBE+U NSCF Uniform" - revPBE_U_Optic = "revPBE+U Optic" - revPBE_U_Static = "revPBE+U Static" - revPBE_U_Structure_Optimization = "revPBE+U Structure Optimization" - revPBE_U_Unrecognized = "revPBE+U Unrecognized" - revPBE_Unrecognized = "revPBE Unrecognized" - revPBE_vdW_DFPT = "revPBE-vdW DFPT" - revPBE_vdW_DFPT_Dielectric = "revPBE-vdW DFPT Dielectric" - revPBE_vdW_Deformation = "revPBE-vdW Deformation" - revPBE_vdW_Dielectric = "revPBE-vdW Dielectric" - revPBE_vdW_Molecular_Dynamics = "revPBE-vdW Molecular Dynamics" - revPBE_vdW_NMR_Electric_Field_Gradient = "revPBE-vdW NMR Electric Field Gradient" - revPBE_vdW_NMR_Nuclear_Shielding = "revPBE-vdW NMR Nuclear Shielding" - revPBE_vdW_NSCF_Line = "revPBE-vdW NSCF Line" - revPBE_vdW_NSCF_Uniform = "revPBE-vdW NSCF Uniform" - revPBE_vdW_Optic = "revPBE-vdW Optic" - revPBE_vdW_Static = "revPBE-vdW Static" - revPBE_vdW_Structure_Optimization = "revPBE-vdW Structure Optimization" - revPBE_vdW_U_DFPT = "revPBE-vdW+U DFPT" - revPBE_vdW_U_DFPT_Dielectric = "revPBE-vdW+U DFPT Dielectric" - 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_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" - revPBE_vdW_U_Optic = "revPBE-vdW+U Optic" - revPBE_vdW_U_Static = "revPBE-vdW+U Static" - revPBE_vdW_U_Structure_Optimization = "revPBE-vdW+U Structure Optimization" - revPBE_vdW_U_Unrecognized = "revPBE-vdW+U Unrecognized" - revPBE_vdW_Unrecognized = "revPBE-vdW Unrecognized" - rev_vdW_DF2_DFPT = "rev-vdW-DF2 DFPT" - rev_vdW_DF2_DFPT_Dielectric = "rev-vdW-DF2 DFPT Dielectric" - rev_vdW_DF2_Deformation = "rev-vdW-DF2 Deformation" - rev_vdW_DF2_Dielectric = "rev-vdW-DF2 Dielectric" - rev_vdW_DF2_Molecular_Dynamics = "rev-vdW-DF2 Molecular Dynamics" - rev_vdW_DF2_NMR_Electric_Field_Gradient = "rev-vdW-DF2 NMR Electric Field Gradient" - rev_vdW_DF2_NMR_Nuclear_Shielding = "rev-vdW-DF2 NMR Nuclear Shielding" - rev_vdW_DF2_NSCF_Line = "rev-vdW-DF2 NSCF Line" - rev_vdW_DF2_NSCF_Uniform = "rev-vdW-DF2 NSCF Uniform" - rev_vdW_DF2_Optic = "rev-vdW-DF2 Optic" - rev_vdW_DF2_Static = "rev-vdW-DF2 Static" - rev_vdW_DF2_Structure_Optimization = "rev-vdW-DF2 Structure Optimization" - rev_vdW_DF2_U_DFPT = "rev-vdW-DF2+U DFPT" - rev_vdW_DF2_U_DFPT_Dielectric = "rev-vdW-DF2+U DFPT Dielectric" - 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_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" - rev_vdW_DF2_U_Optic = "rev-vdW-DF2+U Optic" - rev_vdW_DF2_U_Static = "rev-vdW-DF2+U Static" - rev_vdW_DF2_U_Structure_Optimization = "rev-vdW-DF2+U Structure Optimization" - rev_vdW_DF2_U_Unrecognized = "rev-vdW-DF2+U Unrecognized" - rev_vdW_DF2_Unrecognized = "rev-vdW-DF2 Unrecognized" - vdW_DF2_DFPT = "vdW-DF2 DFPT" - vdW_DF2_DFPT_Dielectric = "vdW-DF2 DFPT Dielectric" - vdW_DF2_Deformation = "vdW-DF2 Deformation" - vdW_DF2_Dielectric = "vdW-DF2 Dielectric" - vdW_DF2_Molecular_Dynamics = "vdW-DF2 Molecular Dynamics" - vdW_DF2_NMR_Electric_Field_Gradient = "vdW-DF2 NMR Electric Field Gradient" - vdW_DF2_NMR_Nuclear_Shielding = "vdW-DF2 NMR Nuclear Shielding" - vdW_DF2_NSCF_Line = "vdW-DF2 NSCF Line" - vdW_DF2_NSCF_Uniform = "vdW-DF2 NSCF Uniform" - vdW_DF2_Optic = "vdW-DF2 Optic" - vdW_DF2_Static = "vdW-DF2 Static" - vdW_DF2_Structure_Optimization = "vdW-DF2 Structure Optimization" - vdW_DF2_U_DFPT = "vdW-DF2+U DFPT" - vdW_DF2_U_DFPT_Dielectric = "vdW-DF2+U DFPT Dielectric" - vdW_DF2_U_Deformation = "vdW-DF2+U Deformation" - vdW_DF2_U_Dielectric = "vdW-DF2+U Dielectric" - vdW_DF2_U_Molecular_Dynamics = "vdW-DF2+U Molecular Dynamics" - vdW_DF2_U_NMR_Electric_Field_Gradient = "vdW-DF2+U NMR Electric Field Gradient" - vdW_DF2_U_NMR_Nuclear_Shielding = "vdW-DF2+U NMR Nuclear Shielding" - vdW_DF2_U_NSCF_Line = "vdW-DF2+U NSCF Line" - vdW_DF2_U_NSCF_Uniform = "vdW-DF2+U NSCF Uniform" - vdW_DF2_U_Optic = "vdW-DF2+U Optic" - vdW_DF2_U_Static = "vdW-DF2+U Static" - vdW_DF2_U_Structure_Optimization = "vdW-DF2+U Structure Optimization" - vdW_DF2_U_Unrecognized = "vdW-DF2+U Unrecognized" - vdW_DF2_Unrecognized = "vdW-DF2 Unrecognized"