Hello,
I'm just learning how to use freeh to determine Gibbs free energy after a frequency calculation. I'm confused about how to choose a scaling factor for my level of theory (B3LYP/def2-TZVP.)
Would it work to look up Optimal Scale Factors for ZPVEs?
Those are given in the paper: "FrequencyandZero-PointVibrationalEnergyScaleFactorsfor
Double-HybridDensityFunctionals(andOtherSelectedMethods):
CanAnharmonicForceFieldsBeAvoided?"
I also found another paper called: "Computational Thermochemistry: Scale Factor
Databases and Scale Factors for Vibrational Frequencies
Obtained from Electronic Model Chemistries"
I appreciate any suggestions that anyone has.
