Enum BavPreset¶
Defined in File chemsys.h
Enum Documentation¶
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enum class BavPreset : std::uint8_t¶
Enumeration for the average moment of inertia (Bav) preset used in the free-rotor entropy term of quasi-RRHO methods.
Values:
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enumerator QChem¶
B_av = 1 cm^-1 => I_av = 2.79928e-46 kg m^2 (Q-Chem manual)
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enumerator Grimme¶
mu’_av = 1e-44 kg m^2 (Grimme 2012, ORCA/xtb/GoodVibes/Shermo)
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enumerator QChem¶