Dear all, I recently calculated the thermodynamic properties of some molecules, and surprisingly found a serious bias in enthalpy and Gibbs free energy. Taking water (g) as an example:

DMol3 results (at 298.15 K): S = 46.526 cal/(mol K), Cp = 7.999 cal/(mol K), H = 15.510 kcal/mol, G = 1.638 kcal/mol.

Considering that 1 cal ~ 4.182 J, then,

S = 194.580 J(mol K), Cp = 33.452 J/(mol K), H = 64.863 kJ/mol, G = 6.850 kJ/mol.

And here's the data I got from a handbook for water (g) at 298.15 K:

S = 188.835 cal/(mol K), Cp = 33.60 cal/(mol K), H = -241.826 kcal/mol, G = -228.61 kcal/mol.

H and G are far different from the handbook. According to what I've searched, it suggested that DMol3 uses a different zero point to calculate H, that is, DMol3 uses the absolute total energy to calculate enthalpy, and further calculates Gibbs free energy from enthalpy and entropy.

So my question is: what can I do to make DMol3 outputs thermodynamic properties as in experimental data? (Based on the same zero point.) Thank you!