<![CDATA[Multiwfn forum / Computation of solvation energy]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=1618 Thu, 27 Feb 2025 20:56:14 +0000 FluxBB <![CDATA[Re: Computation of solvation energy]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4937#p4937 Dear Tian,
Your very valuable guidance is highly appreciated.

Sincerely yours,
Saeed

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Thu, 27 Feb 2025 20:56:14 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4937#p4937
<![CDATA[Re: Computation of solvation energy]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4936#p4936 The original SMD paper is sufficient

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Thu, 27 Feb 2025 17:35:05 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4936#p4936
<![CDATA[Re: Computation of solvation energy]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4929#p4929 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

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Tue, 25 Feb 2025 19:35:45 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4929#p4929
<![CDATA[Re: Computation of solvation energy]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4925#p4925 Dear Saeed,

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

Best,

Tian

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Tue, 25 Feb 2025 16:24:29 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4925#p4925
<![CDATA[Computation of solvation energy]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4924#p4924 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

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Tue, 25 Feb 2025 11:52:22 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4924#p4924