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Re: Feasible answer to the first part of the question

Alex Granovsky

Dear Tatiana,

> Is it the case for Firefly too? So that to get the solution-phase
> free energy the thermal correction to the free energy of the solute
> in the gas has to be added to Firefly's TOTAL FREE ENERGY IN

You are right in that the "total free energy" is used mainly due to
historical reasons. Be careful here though as explained in this thread:

As to Eq. 4, note not everybody agree with Klamt. For instance,
my view is that their  Eq. 4. is not correct either and that the

> "any noncanceling differences in the thermal contributions in the
> two phases (e.g., entropic changes associated with structural
> reorganization of the solvent)are indirectly incorporated into
> (Esoln + Gnes) through parametrization of eq 3 to reproduce
> experimental solvation free energie".

is just a speculation, especially for D-PCM.

Kind regards,
Alex Granovsky

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