Predicting Hydration Free Energies of Neutral Compounds by a Parametrization of the Polarizable Continuum Model

A parametrization of the polarizable continuum model (PCM) is presented having the experimental hydration free energies of 215 neutral molecules as target. The cavitation and dispersion contributions were based on the Tuñon−Silla−Pascual−Ahuir (Tuñon; et al. Chem. Phys. Lett. 1993, 203, 289) and Flo...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2005-12, Vol.109 (49), p.11322-11327
Hauptverfasser:	Shimizu, K, Freitas, A. A, Farah, J. P. S, Dias, L. G
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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