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Prediction of pKa values using the PM6 semiempirical method

The PM6 semiempirical method and the dispersion and hydrogen bond-corrected PM6-D3H+ method are used together with the SMD and COSMO continuum solvation models to predict pKa values of pyridines, alcohols, phenols, benzoic acids, carboxylic acids, and phenols using isodesmic reactions and compared t...

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Detalles Bibliográficos
Autores principales:	Kromann, Jimmy C., Larsen, Frej, Moustafa, Hadeel, Jensen, Jan H.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	PeerJ Inc. 2016
Materias:	Biophysics
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4991863/ https://www.ncbi.nlm.nih.gov/pubmed/27602298 http://dx.doi.org/10.7717/peerj.2335

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