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- W2177759563 endingPage "2967" @default.
- W2177759563 startingPage "2958" @default.
- W2177759563 abstract "A challenge in density functional theory is developing functionals that simultaneously describe intermolecular electron correlation and electron delocalization. Recent exchange-correlation functionals address those two issues by adding corrections important at long ranges: an atom-centered pairwise dispersion term to account for correlation and a modified long-range component of the electron exchange term to correct for delocalization. Here we investigate how those corrections influence the accuracy of binding free energy predictions for sodium-water clusters. We find that the dual-corrected ωB97X-D functional gives cluster binding energies closest to high-level ab initio methods (CCSD(T)). Binding energy decomposition shows that the ωB97X-D functional predicts the smallest ion–water (pairwise) interaction energy and larger multibody contributions for a four-water cluster than most other functionals – a trend consistent with CCSD(T) results. Also, ωB97X-D produces the smallest amounts of charge transfer and the least polarizable waters of the density functionals studied, which mimics the lower polarizability of CCSD. When compared with experimental binding free energies, however, the exchange-corrected CAM-B3LYP functional performs best (error <1 kcal/mol), possibly because of its parametrization to experimental formation enthalpies. For clusters containing more than four waters, “split-shell” coordination must be considered to obtain accurate free energies in comparison with experiment." @default.
- W2177759563 created "2016-06-24" @default.
- W2177759563 creator A5027147730 @default.
- W2177759563 creator A5030102792 @default.
- W2177759563 creator A5064035283 @default.
- W2177759563 date "2015-06-26" @default.
- W2177759563 modified "2023-10-17" @default.
- W2177759563 title "Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration" @default.
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