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BH76RC results

Density functional: VV10

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. VV10
1 h n2o oh n2 -1 -1 1 1 -64.91 17.4726
2 h ch3f hf ch3 -1 -1 1 1 -26.32 3.1480
3 h f2 hf f -1 -1 1 1 -103.28 13.2994
4 ch3 clf ch3f cl -1 -1 1 1 -52.64 5.8420
5 f- ch3clcl- ch3f-1 -1 1 1 -32.16 -0.7437
6 fch3clcomp1 fch3clcomp2 -1 1 -26.12 3.9858
7 oh- ch3f ch3ohf- -1 -1 1 1 -20.32 -0.6183
8 hoch3fcomp2 hoch3fcomp1 -1 1 -36.71 -3.0193
9 h n2 hn2 -1 -1 1 3.69 -6.0899
10 h co hco -1 -1 1 -19.55 -5.7053
11 h c2h4 c2h5 -1 -1 1 -40.02 0.3474
12 ch3 c2h4 c3h7 -1 -1 1 -26.56 0.5971
13 hnc hcn -1 1 -15.06 -0.6552
14 h hcl H2 cl -1 -1 1 1 -1.9 0.5584
15 oh H2 H2O h -1 -1 1 1 -16.39 0.5162
16 ch3 H2 CH4 h -1 -1 1 1 -3.11 -0.1648
17 oh CH4 H2O ch3 -1 -1 1 1 -13.28 0.6810
18 oh NH3 H2O NH2 -1 -1 1 1 -10.32 0.2189
19 hcl ch3 cl CH4 -1 -1 1 1 -5.01 0.3937
20 oh C2H6 H2O C2H5-1 -1 1 1 -16.84 -0.6525
21 f H2 hf h -1 -1 1 1 -32.22 -0.7562
22 O CH4 oh ch3 -1 -1 1 1 5.44 -5.7123
23 h PH3 H2 PH2 -1 -1 1 1 -21.74 0.2705
24 h oh H2 O -1 -1 1 1 -2.32 5.8671
25 h H2S H2 HS -1 -1 1 1 -13.26 0.2238
26 O hcl oh cl -1 -1 1 1 0.42 -5.3087
27 NH2 ch3 NH CH4 -1 -1 1 1 -13.12 4.1218
28 NH2 C2H5 NH C2H6-1 -1 1 1 -9.56 5.4553
29 C2H6 NH2 C2H5 NH3 -1 -1 1 1 -6.52 -0.8714
30 NH2 CH4 NH3 ch3 -1 -1 1 1 -2.96 0.4621
MD 1.11
MAD 3.13
RMSD 5.06