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BH76RC results

Density functional: M06L

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)
1 h n2o oh n2 -1 -1 1 1 -64.91 17.1432 17.1434
2 h ch3f hf ch3 -1 -1 1 1 -26.32 3.5273 3.5278
3 h f2 hf f -1 -1 1 1 -103.28 4.9610 4.9610
4 ch3 clf ch3f cl -1 -1 1 1 -52.64 1.5086 1.5081
5 f- ch3clcl- ch3f-1 -1 1 1 -32.16 -5.5598 -5.5597
6 fch3clcomp1 fch3clcomp2 -1 1 -26.12 -1.5124 -1.5159
7 oh- ch3f ch3ohf- -1 -1 1 1 -20.32 -0.1385 -0.1396
8 hoch3fcomp2 hoch3fcomp1 -1 1 -36.71 -1.4255 -1.4233
9 h n2 hn2 -1 -1 1 3.69 -3.4367 -3.4368
10 h co hco -1 -1 1 -19.55 -3.4213 -3.4214
11 h c2h4 c2h5 -1 -1 1 -40.02 -1.9761 -1.9780
12 ch3 c2h4 c3h7 -1 -1 1 -26.56 -0.9410 -0.9728
13 hnc hcn -1 1 -15.06 0.1367 0.1366
14 h hcl H2 cl -1 -1 1 1 -1.9 4.2423 4.2423
15 oh H2 H2O h -1 -1 1 1 -16.39 0.9734 0.9734
16 ch3 H2 CH4 h -1 -1 1 1 -3.11 -3.7910 -3.7910
17 oh CH4 H2O ch3 -1 -1 1 1 -13.28 4.7644 4.7644
18 oh NH3 H2O NH2 -1 -1 1 1 -10.32 1.1822 1.1822
19 hcl ch3 cl CH4 -1 -1 1 1 -5.01 0.4513 0.4512
20 oh C2H6 H2O C2H5-1 -1 1 1 -16.84 2.9213 2.9229
21 f H2 hf h -1 -1 1 1 -32.22 1.6449 1.6449
22 O CH4 oh ch3 -1 -1 1 1 5.44 1.6425 1.6425
23 h PH3 H2 PH2 -1 -1 1 1 -21.74 4.6849 4.6851
24 h oh H2 O -1 -1 1 1 -2.32 2.1385 2.1385
25 h H2S H2 HS -1 -1 1 1 -13.26 3.8133 3.8134
26 O hcl oh cl -1 -1 1 1 0.42 2.1037 2.1037
27 NH2 ch3 NH CH4 -1 -1 1 1 -13.12 0.1963 0.1963
28 NH2 C2H5 NH C2H6-1 -1 1 1 -9.56 2.0394 2.0379
29 C2H6 NH2 C2H5 NH3 -1 -1 1 1 -6.52 1.7392 1.7407
30 NH2 CH4 NH3 ch3 -1 -1 1 1 -2.96 3.5822 3.5822
MD 1.44 1.44
MAD 2.92 2.92
RMSD 4.22 4.22