# CCL:G: POLYRATE + SOLVENT EFFECTS

*From*: Andreas Klamt <klamt() cosmologic.de>
*Subject*: CCL:G: POLYRATE + SOLVENT EFFECTS
*Date*: Fri, 14 Sep 2012 10:52:57 +0200

Sent to CCL by: Andreas Klamt [klamt[#]cosmologic.de]
Hi altogether,
again my suggestion for reactions in solvents:
1) do everything as good as affordable in the gasphase

`2) for each species (incl. intermediate or transition states, as far
as
``relevant) calculate the free energy of solvation with a good solvation
``model, on the level of theory which the solvation model is
parameterized
``for (I would use single point DFT calculations on the level of theory
of
``the solvation model)
``3) add the solvation free energies to the gasphase values and you have
``the free energies of all involved species.
``4) if your reaction model requires free energies and enthalpies, you
``need a solvation model which gives both: To my best knowledge COSMO-RS
``(e.g. our COSMOtherm software) is the only one doing that.
` Good luck
Andreas
Am 14.09.2012 08:48, schrieb Jean Jules FIFEN julesfifen^-^gmail.com:

Sent to CCL by: Jean Jules FIFEN [julesfifen{}gmail.com]
As you see, do the computations as you suggested would not help to
handle rate constants in solvents. You need to undertake geometry and
frequency computations in solvents. I suggest you to start
solvent-computations from gas phase geometies.
On 13/09/2012, Jorge Ricardo Quintero jsaumeth.jorge-x-gmail.com
<owner-chemistry###ccl.net> wrote:

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!!!!>

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