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. 2016 May 17;116(13):7501–7528. doi: 10.1021/acs.chemrev.5b00644

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Copyright © 2016 American Chemical Society

This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

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(a) Mean absolute deviations in the total energy relative to quantum Monte Carlo reference data calculated using the WHBB and MB-pol many-body PEFs, the TTM3-F and TTM4-F polarizable force fields, and several DFT models for configurations (in periodic boundary conditions) extracted from path-integral molecular dynamics simulations of water performed with the vdW-DF and vdW-DF2 functionals in ref (251). All data from ref (217). (b) Comparison between the oxygen–oxygen radial distribution functions calculated for liquid water in refs (249) and (292) from classical molecular dynamics simulations using the MB-pol many-body PEF and the BLYP, BLYP-D3, B3LYP-D3 functionals, respectively. (c) Comparison between the oxygen–oxygen radial distribution functions calculated for liquid water in refs (249) and (293) from classical molecular dynamics simulations using the MB-pol many-body PEF and the PBE, PBE+TS(vdW), PBE0, and PBE0+TS(vdW) functionals, respectively.