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The implementation of density functional theory within the polarizable continuum model for solvation

✍ Scribed by Alessandro Fortunelli; Jacopo Tomasi

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 544 KB
Volume: 231
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01253-9

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✦ Synopsis

The implementation of density functional theory within the polarizable continuum model for solvation is reported. Test calculations are performed on a set of representative compounds and the resulting free energies of hydration, dGhydrr are compared with experimental data and Hartree-Fock calculations. Two gradient-corrected functionals are considered and are found to assure an improved description of the solute-solvent electrostatic interactions with respect to the Hartree-Fock results. The mean square root deviation of the AGhydr values with respect to experimental values is found to be only 0.78 kcal/mol (respectively 0.77 kcal/mol) utilizing the Becke functional for exchange and the Perdew functional (respectively the Lee-Yang-Parr functional) for correlation, whereas it is 1.97 kcal/mol at the Hartree-Fock level.

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