# CCL:G: POLYRATE + SOLVENT EFFECTS

*From*: "Jorge Ricardo Quintero"
<jsaumeth.jorge||gmail.com>
*Subject*: CCL:G: POLYRATE + SOLVENT EFFECTS
*Date*: Thu, 13 Sep 2012 11:48:05 -0400

Sent to CCL by: "Jorge Ricardo Quintero" [jsaumeth.jorge#%#gmail.com]
Dear CCL users,
I'm trying to calculate constant rate using interpolated variational
transition state theory by mapping (IVTST-M) in conjunction with
Conventional transition state theory (CVT) with semi-classical tunneling
(e.g. ZCT and SCT) with polyrate software + Gaussian 09 kit. Taking
into account solvent effects, literature suggests to do Single point
energy calculations using any solvation model at the gas-phase geometry
(previously optimized) and Gibbs free energy is equal to:
G(cond) = G(gas) + G(solv). According to the above, and reading
polyrate manual, IVTST-M works constructing a fu31 file which contains gradient
and hessian info for each point at minimum energy path (MEP)
So, what vibrational contributions should I use: gas-phase or
condensed phase?
Thanks for your help!!!!