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. Author manuscript; available in PMC: 2017 Jul 13.
Published in final edited form as: Chem Rev. 2016 May 17;116(13):7501–7528. doi: 10.1021/acs.chemrev.5b00644

Figure 10.

Figure 10

(a) Mean absolute deviations in the total energy relative to quantum Monte Carlo reference data calculated using the WHBB and MB-pol many-body PESs, 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 PES 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 PES and the PBE, PBE+TS(vdW), PBE0, and PBE0+TS(vdW) functionals, respectively.