Dear
CCLers:
Do someone know how to estimate the solvation entropy?
Using
gaussian you can easily calculate the solvation free energy of a molecule. On
the other side, you can calculate the free energy in gas phase. But when doing
free energy calculation (using freq keyword) in solvent, the entropy added is
mostly the gas phase one, which adds a huge error, since the translational and
rotational parts of the entropy are very different in solvent and gas
phase.
So what should be the best solution? Adding the solvation energy to
the energy or to the free energy? Is there something more
accurate?
Thanks in advance,
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx..........Sebastian
Kozuch...........xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx...The Lise
Meitner-Minerva Center....for Computational Quantum
Chemistry....Hebrew University of
Jerusalem.........kozuchs#yfaat.ch.huji.ac.il.....http://yfaat.ch.huji.ac.il/kozuch.htmxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx