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BH76RC results

Density functional: XLYP

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 10.7495 11.0029 11.6139
2 h ch3f hf ch3 -1 -1 1 1 -26.32 -0.0762 0.6784 0.4514
3 h f2 hf f -1 -1 1 1 -103.28 10.5814 10.5871 10.6875
4 ch3 clf ch3f cl -1 -1 1 1 -52.64 4.8866 4.1398 5.1530
5 f- ch3clcl- ch3f-1 -1 1 1 -32.16 -2.3360 -2.1945 0.1771
6 fch3clcomp1 fch3clcomp2 -1 1 -26.12 2.4746 2.6616 4.1650
7 oh- ch3f ch3ohf- -1 -1 1 1 -20.32 0.0550 -0.2543 -0.6262
8 hoch3fcomp2 hoch3fcomp1 -1 1 -36.71 -1.9109 -1.4733 -2.3504
9 h n2 hn2 -1 -1 1 3.69 -6.7755 -6.8302 -7.2709
10 h co hco -1 -1 1 -19.55 -5.4545 -5.6680 -5.8596
11 h c2h4 c2h5 -1 -1 1 -40.02 1.1353 0.6986 0.6539
12 ch3 c2h4 c3h7 -1 -1 1 -26.56 6.9611 4.5163 3.5506
13 hnc hcn -1 1 -15.06 0.0019 -0.0370 0.1727
14 h hcl H2 cl -1 -1 1 1 -1.9 -3.8329 -3.8303 -3.3011
15 oh H2 H2O h -1 -1 1 1 -16.39 3.8153 3.8045 3.6535
16 ch3 H2 CH4 h -1 -1 1 1 -3.11 3.1516 3.0916 2.8419
17 oh CH4 H2O ch3 -1 -1 1 1 -13.28 0.6637 0.7129 0.8116
18 oh NH3 H2O NH2 -1 -1 1 1 -10.32 -0.0990 -0.0713 0.0139
19 hcl ch3 cl CH4 -1 -1 1 1 -5.01 -0.6813 -0.7387 -0.4592
20 oh C2H6 H2O C2H5-1 -1 1 1 -16.84 -0.8543 -0.2964 -0.5577
21 f H2 hf h -1 -1 1 1 -32.22 1.8521 1.8515 1.8081
22 O CH4 oh ch3 -1 -1 1 1 5.44 -5.0473 -4.9879 -4.8466
23 h PH3 H2 PH2 -1 -1 1 1 -21.74 -3.0998 -2.8774 -2.2828
24 h oh H2 O -1 -1 1 1 -2.32 1.8857 1.8863 1.9947
25 h H2S H2 HS -1 -1 1 1 -13.26 -3.7626 -3.6915 -3.0200
26 O hcl oh cl -1 -1 1 1 0.42 -5.7186 -5.7166 -5.2958
27 NH2 ch3 NH CH4 -1 -1 1 1 -13.12 3.3358 3.2927 3.2759
28 NH2 C2H5 NH C2H6-1 -1 1 1 -9.56 4.8539 4.3021 4.6452
29 C2H6 NH2 C2H5 NH3 -1 -1 1 1 -6.52 -0.7553 -0.2251 -0.5716
30 NH2 CH4 NH3 ch3 -1 -1 1 1 -2.96 0.7627 0.7843 0.7978
MD 0.56 0.50 0.67
MAD 3.25 3.10 3.10
RMSD 4.31 4.17 4.24