Fast non-iterative calculation of solvation energies for water and non-aqueous solvents
© 2021 Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 42(2021), 17 vom: 30. Juni, Seite 1184-1194 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2021
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't atomic charges continuum solvation methods solvation free energies |
| Zusammenfassung: | © 2021 Wiley Periodicals LLC. We propose an efficient and accurate non-iterative method, dubbed uESE, for calculating solvation free energies. Apart from a COSMO-like electrostatic term, the model takes into account non-electrostatic contributions, which depend on atomic surfaces, induced surface charge densities, and the molecular volume. uESE is tested on 35 polar and 57 non-polar solvents. The calculated and experimental solvation free energies are compared for 2892 systems. The method exhibits an excellent performance, which is superior to major solvation methods. The mean absolute error of predicted solvation energies is found below 1 kcal/mol for neutral solutes and below 3 kcal/mol for ions. The calculated data are almost independent of the quantum-chemical method or/and basis sets employed |
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| Beschreibung: | Date Completed 29.09.2021 Date Revised 29.09.2021 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26531 |