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BH76RC results

Density functional: OLYP

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 16.1630 17.1459 17.9367
2 h ch3f hf ch3 -1 -1 1 1 -26.32 -1.9414 0.2530 -0.5237
3 h f2 hf f -1 -1 1 1 -103.28 6.6359 6.6767 6.8647
4 ch3 clf ch3f cl -1 -1 1 1 -52.64 4.4306 2.2909 4.1004
5 f- ch3clcl- ch3f-1 -1 1 1 -32.16 -2.3693 -1.5751 0.6571
6 fch3clcomp1 fch3clcomp2 -1 1 -26.12 1.3858 2.4953 3.9337
7 oh- ch3f ch3ohf- -1 -1 1 1 -20.32 -1.0895 -1.8769 -2.7516
8 hoch3fcomp2 hoch3fcomp1 -1 1 -36.71 -4.4940 -4.2649 -5.9025
9 h n2 hn2 -1 -1 1 3.69 -8.2880 -8.6398 -9.9591
10 h co hco -1 -1 1 -19.55 -6.9517 -7.7533 -8.2927
11 h c2h4 c2h5 -1 -1 1 -40.02 -1.1525 -2.3732 -2.8721
12 ch3 c2h4 c3h7 -1 -1 1 -26.56 4.3515 -0.8383 -2.4560
13 hnc hcn -1 1 -15.06 0.4257 0.4358 0.8298
14 h hcl H2 cl -1 -1 1 1 -1.9 -2.3500 -2.3320 -1.4088
15 oh H2 H2O h -1 -1 1 1 -16.39 2.9913 2.9138 2.4325
16 ch3 H2 CH4 h -1 -1 1 1 -3.11 3.2883 2.7928 2.1022
17 oh CH4 H2O ch3 -1 -1 1 1 -13.28 -0.2970 0.1210 0.3303
18 oh NH3 H2O NH2 -1 -1 1 1 -10.32 -0.4734 -0.2825 -0.0159
19 hcl ch3 cl CH4 -1 -1 1 1 -5.01 0.9383 0.4609 0.6934
20 oh C2H6 H2O C2H5-1 -1 1 1 -16.84 -1.9313 -0.6834 -0.8855
21 f H2 hf h -1 -1 1 1 -32.22 1.3678 1.3638 1.2794
22 O CH4 oh ch3 -1 -1 1 1 5.44 -2.0773 -1.5861 -1.1582
23 h PH3 H2 PH2 -1 -1 1 1 -21.74 -4.1568 -3.3765 -2.5513
24 h oh H2 O -1 -1 1 1 -2.32 -1.2210 -1.2168 -0.9540
25 h H2S H2 HS -1 -1 1 1 -13.26 -3.2814 -2.9238 -1.8539
26 O hcl oh cl -1 -1 1 1 0.42 -1.1290 -1.1152 -0.4548
27 NH2 ch3 NH CH4 -1 -1 1 1 -13.12 0.9532 0.5767 0.5859
28 NH2 C2H5 NH C2H6-1 -1 1 1 -9.56 2.5875 1.3811 1.8017
29 C2H6 NH2 C2H5 NH3 -1 -1 1 1 -6.52 -1.4579 -0.4010 -0.8696
30 NH2 CH4 NH3 ch3 -1 -1 1 1 -2.96 0.1764 0.4034 0.3462
MD 0.03 -0.06 0.03
MAD 3.01 2.68 2.89
RMSD 4.37 4.35 4.69