Sent to CCL by: "Jorge Ricardo Quintero" [jsaumeth.jorge]|[]
 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!!!!