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Re: Feasible answer to the first part of the question

Alex Granovsky
gran@classic.chem.msu.su


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
> SOLVENT?

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:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8817-20+00.htm


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
following:

> "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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