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Issue 26, 2020
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Fast and accurate calculation of hydration energies of molecules and ions

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Abstract

We present an efficient method with adjustable parameters for calculating the hydration free energy of molecules and ions using the gas-phase geometry and atomic charges. In most cases, the method yields accurate results, with a mean absolute error for neutral molecules below 1 kcal mol−1 and for ions about 3 kcal mol−1. Overall, despite its simplicity, the proposed method shows the best performance among major computational approaches applied to estimate hydration free energies. The method requires as input Cartesian cordinates and CM5 atomic charges only, which are easily available from any DFT calculation, and yields the hydration energy in a matter of seconds for a medium-size molecule or ion.

Graphical abstract: Fast and accurate calculation of hydration energies of molecules and ions

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Supplementary files

Article information


Submitted
16 May 2020
Accepted
18 Jun 2020
First published
18 Jun 2020

Phys. Chem. Chem. Phys., 2020,22, 14591-14598
Article type
Paper

Fast and accurate calculation of hydration energies of molecules and ions

A. A. Voityuk and S. F. Vyboishchikov, Phys. Chem. Chem. Phys., 2020, 22, 14591
DOI: 10.1039/D0CP02667K

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