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Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents
Author(s) -
Vyboishchikov Sergei F.,
Voityuk Alexander A.
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26531
Subject(s) - solvation , polar , solvation shell , chemistry , aqueous solution , implicit solvation , ion , computational chemistry , quantum chemical , molecule , thermodynamics , chemical physics , physics , quantum mechanics , organic chemistry
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.