I've recently performed some calculations using freeh in order to obtain termochemical properties some small organic molecules eg. 1-phenylethanol and I am cofused about differences in calculated ZPE in Turbomole and Tmolex.
I mean, e.g., for 1-phenylethanol in aoforce.out file ZPE = 0.1606899 Hartree.
Using freeh module in Turbomole I get ZPE = 418.3 kJ/mol, but when I calculate the same (all input files are the same) in TmoleX I get ZPE = 421.9 kJ/mol (what in fact equals 0.1606899 Hartree).
Other values are also different:
chemical potential = 337,97 kJ/mol (TM) or 341.71 kJ/mol (TX)
energy = 437.75 kJ/mol (TM) vs 441.26 kJ/mol (TX)
Entropy value is the same in both cases.
Could anyone explain me where these differences come from and which of them are correct? I'd be grateful.