As for the research in hydrogen evolution reaction calculation of gibbs free energy is really necessary.
Well, of course an enthalpy goes into it, all these quantities are calculated via statistical partition functions:
https://en.wikipedia.org/wiki/Partition_function_(statistical_mechanics)#Relation_to_thermodynamic_variables
So, what your software does is to calculate translational, rotational, vibrational and eventually electronic partition functions using some sort of approximation and apply the equations in the link.
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