Table 4.

Comparison between the Percentage Scores of MB-pol and Several DFT Models Computed Using the Scoring Scheme Introduced in ref 259^a

model	$f_{\text{ss}}^{\text{mono}}({\text{cm}}^{-1})$	$E_{\mathrm{b}}^{dim}(\text{meV})$	$E_{\mathrm{b}}^{\text{ring}}(\text{meV})$	$E_{\text{sub}}^{{\mathrm{I}}_{\mathrm{h}}}(\text{meV})$	$\mathrm{\Delta }{E}_{\mathrm{b}}^{\text{prism}-\text{ring}}(\text{meV})$	$\mathrm{\Delta }{E}_{\mathrm{b}}^{{\mathrm{I}}_{\mathrm{h}}-\text{VIII}}(\text{meV})$	$R_{\text{OO}}^{dim}(\AA )$	$V_{\text{eq}}^{{\mathrm{I}}_{\mathrm{h}}}({\AA }^3)$	$V_{\text{eq}}^{\text{VIII}}({\AA }^3)$	total
reference	3812–3835b	217.6	319	610	13	33	2.909–2.9127b	32	19.1
MB-pol	3833	215.2	309.5	614	22.5	15	2.92	31.61	18.64
	90, 100	100	100	100	100	90	90, 100	90	80	93, 96
LDA	60	0	–	0	–	10	0	–	–	14
PBE	50	100	80	80	0	0	100	70	20	56
BLYP	20	70	80	50	0	0	60	100	0	42
PBE0	80	100	90	90	0	0	90	70	40	62
revPBE-DRSLL	30	70	60	50	100	100	0	30	0	49
optPBE-DRSLL	40	100	100	50	100	100	60	90	30	74
optB88-DRSLL	60	100	90	20	100	100	50	50	100	74
rPW86-DF2	20	100	100	100	100	100	40	50	0	68
PBE-TS	50	80	60	0	100	40	90	30	50	56
PBE0-TS	80	90	80	40	100	60	90	40	70	72
BLYP-D3	20	100	90	30	100	40	70	50	90	66

^aIf not indicated otherwise, all reference values and DFT scores are taken from Table X of ref 259. Also listed as reference values (second entries) are the harmonic frequency of the monomer symmetric stretch and oxygen–oxygen distance in the water dimer calculated in ref 302. For MB-pol, the first entry corresponds to the value calculated for each property, while the second and, when available, third entries are the percentage scores relative to the corresponding reference values. The reader is referred to ref 259 for specific details about the scoring scheme and a complete discussion of the DFT results.

^bFrom ref 302.