CCL: Complexation energy in a solvent.

There was a poster on that during the #RSCPoster in March this year, by Celine Nieuwland and Celia Fonseca Guerra:
https://twitter.com/celinenieuwland/status/1234779421325844480?s=21

Desolvation, EDA, Solvation
Easy.


Marcel Swart FRSC FYAE MAE, Prof. Dr.
ICREA Research Professor at University of Girona
Director of Institut de Química Computacional i Catàlisi

Univ. Girona, Campus Montilivi (Ciències)
c/ Maria Aurèlia Capmany i Farnés, 69

http://www.marcelswart.eu/" class="" style="background-color: rgba(255, 255, 255, 0);">www.marcelswart.eu

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On 21 Dec 2020, at 19:27, Sergio Emanuel Galembeck segalemb++usp.br <owner-chemistry::ccl.net> wrote:


Hello,

I am trying to calculate the binding energy of a complex, A---B, in a 
continuous solvent, but am not sure how I can do that. I tried the
energy difference E(A---B) - E(A) - E(B), each species in a solvent
cavity, but the result is very high.
Can anyone give me a hit, please?

Best regards,

Sergio

Sergio Emanuel Galembeck
Computational Quantum Chemistry Laboratory
Departamento de Química - FFCLRP-USP
Av. Bandeirantes, 3900
14040-901 - Ribeirao Preto-SP
Brasil

phone: +55(16)33153765
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