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 calculatio
Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
β Scribed by Maurizio Cossi; Vincenzo Barone; Roberto Cammi; Jacopo Tomasi
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 621 KB
- Volume
- 255
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The effect of solvent on the barrier to mlemal rotation of formamide has been studied using an ab inr110 4.31G method coupled with a polarizable Continuum model. The trend of inc~easmg rotatron barrier with mneasing solvent dielectric canstant is reproduced. Co~ofmational free energies were calculat
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