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BH76RC results

Density functional: X3LYP

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 3.1847 3.2945 3.5984
2 h ch3f hf ch3 -1 -1 1 1 -26.32 -0.2950 0.0497 -0.0328
3 h f2 hf f -1 -1 1 1 -103.28 0.7571 0.7594 0.8067
4 ch3 clf ch3f cl -1 -1 1 1 -52.64 1.0045 0.6630 1.0733
5 f- ch3clcl- ch3f-1 -1 1 1 -32.16 -4.6109 -4.5583 -3.5423
6 fch3clcomp1 fch3clcomp2 -1 1 -26.12 -1.2822 -1.3009 -0.7695
7 oh- ch3f ch3ohf- -1 -1 1 1 -20.32 -0.9620 -1.1625 -1.3161
8 hoch3fcomp2 hoch3fcomp1 -1 1 -36.71 -3.0875 -2.8254 -3.2928
9 h n2 hn2 -1 -1 1 3.69 -7.1049 -7.1274 -7.3610
10 h co hco -1 -1 1 -19.55 -5.5438 -5.6368 -5.7548
11 h c2h4 c2h5 -1 -1 1 -40.02 -2.1277 -2.4003 -2.4206
12 ch3 c2h4 c3h7 -1 -1 1 -26.56 2.5990 1.0164 0.7257
13 hnc hcn -1 1 -15.06 1.2650 1.2459 1.3441
14 h hcl H2 cl -1 -1 1 1 -1.9 -2.9458 -2.9447 -2.7113
15 oh H2 H2O h -1 -1 1 1 -16.39 3.7999 3.7955 3.7167
16 ch3 H2 CH4 h -1 -1 1 1 -3.11 2.1394 2.1153 1.9750
17 oh CH4 H2O ch3 -1 -1 1 1 -13.28 1.6605 1.6802 1.7417
18 oh NH3 H2O NH2 -1 -1 1 1 -10.32 0.9228 0.9341 0.9837
19 hcl ch3 cl CH4 -1 -1 1 1 -5.01 -0.8064 -0.8294 -0.7363
20 oh C2H6 H2O C2H5-1 -1 1 1 -16.84 0.6533 0.9938 0.8399
21 f H2 hf h -1 -1 1 1 -32.22 3.4101 3.4099 3.3896
22 O CH4 oh ch3 -1 -1 1 1 5.44 -2.2917 -2.2678 -2.1794
23 h PH3 H2 PH2 -1 -1 1 1 -21.74 -1.9950 -1.8962 -1.6250
24 h oh H2 O -1 -1 1 1 -2.32 0.1422 0.1425 0.1944
25 h H2S H2 HS -1 -1 1 1 -13.26 -2.7565 -2.7264 -2.4246
26 O hcl oh cl -1 -1 1 1 0.42 -3.0880 -3.0872 -2.9057
27 NH2 ch3 NH CH4 -1 -1 1 1 -13.12 1.9999 1.9827 1.9622
28 NH2 C2H5 NH C2H6-1 -1 1 1 -9.56 3.0070 2.6690 2.8640
29 C2H6 NH2 C2H5 NH3 -1 -1 1 1 -6.52 -0.2694 0.0597 -0.1438
30 NH2 CH4 NH3 ch3 -1 -1 1 1 -2.96 0.7377 0.7461 0.7580
MD -0.40 -0.44 -0.37
MAD 2.21 2.14 2.11
RMSD 2.73 2.69 2.66