back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BH76RC main page   back to BPBE main page

BH76RC results

Density functional: BPBE

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 19.7677 19.9624 20.3593
2 h ch3f hf ch3 -1 -1 1 1 -26.32 1.8632 2.4777 2.2721
3 h f2 hf f -1 -1 1 1 -103.28 12.2616 12.2656 12.3326
4 ch3 clf ch3f cl -1 -1 1 1 -52.64 5.9883 5.3798 5.9796
5 f- ch3clcl- ch3f-1 -1 1 1 -32.16 -2.0032 -1.8712 -0.7264
6 fch3clcomp1 fch3clcomp2 -1 1 -26.12 2.4062 2.3312 2.9667
7 oh- ch3f ch3ohf- -1 -1 1 1 -20.32 -0.6140 -0.8793 -1.1738
8 hoch3fcomp2 hoch3fcomp1 -1 1 -36.71 -4.7956 -4.2912 -5.1348
9 h n2 hn2 -1 -1 1 3.69 -6.5789 -6.6147 -7.0024
10 h co hco -1 -1 1 -19.55 -5.7687 -5.9300 -6.1182
11 h c2h4 c2h5 -1 -1 1 -40.02 -0.0953 -0.5109 -0.6199
12 ch3 c2h4 c3h7 -1 -1 1 -26.56 1.3326 -1.1430 -1.5191
13 hnc hcn -1 1 -15.06 0.0902 0.0630 0.2025
14 h hcl H2 cl -1 -1 1 1 -1.9 1.7648 1.7667 2.0751
15 oh H2 H2O h -1 -1 1 1 -16.39 -0.8672 -0.8736 -1.0050
16 ch3 H2 CH4 h -1 -1 1 1 -3.11 -0.2735 -0.3084 -0.5572
17 oh CH4 H2O ch3 -1 -1 1 1 -13.28 -0.5937 -0.5653 -0.4478
18 oh NH3 H2O NH2 -1 -1 1 1 -10.32 -0.4527 -0.4363 -0.3454
19 hcl ch3 cl CH4 -1 -1 1 1 -5.01 1.4912 1.4583 1.5179
20 oh C2H6 H2O C2H5-1 -1 1 1 -16.84 -2.1977 -1.7003 -1.8524
21 f H2 hf h -1 -1 1 1 -32.22 -2.4625 -2.4629 -2.4918
22 O CH4 oh ch3 -1 -1 1 1 5.44 -4.6652 -4.6308 -4.4592
23 h PH3 H2 PH2 -1 -1 1 1 -21.74 0.1331 0.2784 0.6472
24 h oh H2 O -1 -1 1 1 -2.32 4.9287 4.9292 5.0064
25 h H2S H2 HS -1 -1 1 1 -13.26 0.9118 0.9559 1.3636
26 O hcl oh cl -1 -1 1 1 0.42 -3.1640 -3.1625 -2.9313
27 NH2 ch3 NH CH4 -1 -1 1 1 -13.12 2.7934 2.7686 2.7162
28 NH2 C2H5 NH C2H6-1 -1 1 1 -9.56 4.3974 3.9037 4.1207
29 C2H6 NH2 C2H5 NH3 -1 -1 1 1 -6.52 -1.7450 -1.2641 -1.5070
30 NH2 CH4 NH3 ch3 -1 -1 1 1 -2.96 -0.1410 -0.1290 -0.1024
MD 0.79 0.73 0.79
MAD 3.22 3.18 3.32
RMSD 5.15 5.13 5.27