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BH76RC results

Density functional: rPW86PBE

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. without D3(0) D3(BJ)
1 h n2o oh n2 -1 -1 1 1 -64.91 16.1207 16.2001 16.4011
2 h ch3f hf ch3 -1 -1 1 1 -26.32 2.0077 2.2577 2.2109
3 h f2 hf f -1 -1 1 1 -103.28 12.3676 12.3692 12.4010
4 ch3 clf ch3f cl -1 -1 1 1 -52.64 5.7257 5.4781 5.7012
5 f- ch3clcl- ch3f-1 -1 1 1 -32.16 -0.9370 -0.8810 -0.3684
6 fch3clcomp1 fch3clcomp2 -1 1 -26.12 3.6347 3.6063 3.8858
7 oh- ch3f ch3ohf- -1 -1 1 1 -20.32 -0.4915 -0.5970 -0.7735
8 hoch3fcomp2 hoch3fcomp1 -1 1 -36.71 -2.5852 -2.3845 -2.7497
9 h n2 hn2 -1 -1 1 3.69 -5.4422 -5.4566 -5.6569
10 h co hco -1 -1 1 -19.55 -5.1352 -5.2008 -5.3120
11 h c2h4 c2h5 -1 -1 1 -40.02 0.9413 0.7710 0.6643
12 ch3 c2h4 c3h7 -1 -1 1 -26.56 3.2106 2.1320 1.7776
13 hnc hcn -1 1 -15.06 -0.7242 -0.7349 -0.6707
14 h hcl H2 cl -1 -1 1 1 -1.9 -0.0275 -0.0267 0.1151
15 oh H2 H2O h -1 -1 1 1 -16.39 0.9749 0.9723 0.9047
16 ch3 H2 CH4 h -1 -1 1 1 -3.11 0.2801 0.2662 0.1323
17 oh CH4 H2O ch3 -1 -1 1 1 -13.28 0.6948 0.7061 0.7724
18 oh NH3 H2O NH2 -1 -1 1 1 -10.32 0.1924 0.1990 0.2489
19 hcl ch3 cl CH4 -1 -1 1 1 -5.01 0.2527 0.2396 0.2474
20 oh C2H6 H2O C2H5-1 -1 1 1 -16.84 -0.7540 -0.5566 -0.5688
21 f H2 hf h -1 -1 1 1 -32.22 -0.3448 -0.3449 -0.3582
22 O CH4 oh ch3 -1 -1 1 1 5.44 -5.7714 -5.7577 -5.6607
23 h PH3 H2 PH2 -1 -1 1 1 -21.74 -0.2514 -0.1936 -0.0057
24 h oh H2 O -1 -1 1 1 -2.32 5.4813 5.4815 5.5183
25 h H2S H2 HS -1 -1 1 1 -13.26 -0.3474 -0.3298 -0.1348
26 O hcl oh cl -1 -1 1 1 0.42 -5.5088 -5.5081 -5.4033
27 NH2 ch3 NH CH4 -1 -1 1 1 -13.12 4.1510 4.1411 4.1074
28 NH2 C2H5 NH C2H6-1 -1 1 1 -9.56 5.5997 5.4037 5.4486
29 C2H6 NH2 C2H5 NH3 -1 -1 1 1 -6.52 -0.9464 -0.7555 -0.8176
30 NH2 CH4 NH3 ch3 -1 -1 1 1 -2.96 0.5023 0.5071 0.5235
MD 1.10 1.07 1.09
MAD 3.05 2.98 2.98
RMSD 4.78 4.75 4.79