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Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges

[Image: see text] We describe a simple and accurate method, ESE-PM7, for calculating solvation free energies ΔG(solv)(°) in aqueous and nonaqueous solutions. The method is based on a noniterative COSMO algorithm. Molecular geometries and atomic charges calculated using the semiempirical method PM7 a...

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Detalles Bibliográficos
Autores principales:	Vyboishchikov, Sergei F., Voityuk, Alexander A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8479861/ https://www.ncbi.nlm.nih.gov/pubmed/34525302 http://dx.doi.org/10.1021/acs.jcim.1c00885

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