Multiwfn forum / calculate the Gibbs energy of chlorine anion

Re: calculate the Gibbs energy of chlorine anion

dummy@example.com (may01dz) — Sat, 26 Oct 2019 12:13:26 +0000

Ok... Thanks,

sobereva wrote:

Yes, you should.

dummy@example.com (sobereva) — Fri, 25 Oct 2019 23:33:29 +0000

Yes, you should.

dummy@example.com (may01dz) — Fri, 25 Oct 2019 21:17:19 +0000

Hello,

I have the following reaction:

[Frag1-Cl] + H2O== [frag1-H2O]+ + Cl-

This reaction is favoured if the value of the deltaG is less than zero.

I will calculate the deltaG, from frequency calculation, as follows:

deltaG=( Gibbs energy of [frag1-H2O]+ + Gibbs energy of Cl- ) – (Gibbs energy of [Frag1-Cl] + Gibbs energy of H2O)

Like the other reactants and products, Should I calculate the Gibbs energy of chlorine anion with a frequency calculation?

Thank you very much