Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 284

Computation of solvation energy

Dear Tian,

I hope you are doing well and all goes best with you.

If you kindly let me, I am respectfully going to ask a question regarding computation of salvation energy, Delta_E_solvation.
You know much better than me that Prof. "Truhlar" recommended using M06-2X/6-31G(d) computational level in conjunction with the SMD solvation model to compute solvation energy for chemical compounds in a very accurate manner whose results are very close to the experimental values.
Please suppose a compound including some elements for which 6-31G(d) basis set is not defined. In such cases, as you recommended in the long past (if I am not wrong), the def2-SV(P) could safely be used instead of 6-31G(d) basis hoping results are still satisfactory. Do you quite confirm the reasonableness of this statement?

In advance, your kind attention is highly appreciated.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,927

Website

Re: Computation of solvation energy

Dear Saeed,

You can use def2-SV(P) for the elements not supported by 6-31G(d), it is fully acceptable.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 284

Re: Computation of solvation energy

Dear Tian,

Thank you very very much for, like always, your highly valuable confirmation.

Please, if possible, let me request a reference regarding the reasonableness and valuability of the M06-2X/6-31G(d) level for the calculation of solvation energy.

Indeed, I need a reference (to be cited in the manuscript) in which the specific performance of the SMD solvation model as well as M06-2X/6-31G(d) level for the computation of solvation energy is addressed. I do not know whether the original SMD paper of Truhlar is sufficient or if there are some more appropriate references I am not aware of.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,927

Website

Re: Computation of solvation energy

The original SMD paper is sufficient

saeed_E

Member

Registered: 2019-12-21

Posts: 284

Re: Computation of solvation energy

Dear Tian,
Your very valuable guidance is highly appreciated.

Sincerely yours,
Saeed