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BH76RC results

Density functional: N12SX

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(BJ)
1 h n2o oh n2 -1 -1 1 1 -64.91 9.9896 10.1882
2 h ch3f hf ch3 -1 -1 1 1 -26.32 3.8635 3.9922
3 h f2 hf f -1 -1 1 1 -103.28 2.4977 2.5210
4 ch3 clf ch3f cl -1 -1 1 1 -52.64 1.2074 1.2251
5 f- ch3clcl- ch3f-1 -1 1 1 -32.16 -3.1410 -2.6582
6 fch3clcomp1 fch3clcomp2 -1 1 -26.12 -0.1527 -0.0045
7 oh- ch3f ch3ohf- -1 -1 1 1 -20.32 -3.0368 -3.2176
8 hoch3fcomp2 hoch3fcomp1 -1 1 -36.71 -5.7623 -5.8461
9 h n2 hn2 -1 -1 1 3.69 -7.0767 -7.2042
10 h co hco -1 -1 1 -19.55 -5.1779 -5.2834
11 h c2h4 c2h5 -1 -1 1 -40.02 -2.6659 -2.8275
12 ch3 c2h4 c3h7 -1 -1 1 -26.56 -4.3039 -5.3265
13 hnc hcn -1 1 -15.06 2.6955 2.7325
14 h hcl H2 cl -1 -1 1 1 -1.9 4.7044 4.8113
15 oh H2 H2O h -1 -1 1 1 -16.39 -3.0691 -3.1103
16 ch3 H2 CH4 h -1 -1 1 1 -3.11 -3.7186 -3.8017
17 oh CH4 H2O ch3 -1 -1 1 1 -13.28 0.6495 0.6914
18 oh NH3 H2O NH2 -1 -1 1 1 -10.32 0.9374 0.9685
19 hcl ch3 cl CH4 -1 -1 1 1 -5.01 0.9858 1.0096
20 oh C2H6 H2O C2H5-1 -1 1 1 -16.84 -0.6331 -0.5282
21 f H2 hf h -1 -1 1 1 -32.22 -3.4559 -3.4656
22 O CH4 oh ch3 -1 -1 1 1 5.44 -1.2502 -1.1920
23 h PH3 H2 PH2 -1 -1 1 1 -21.74 4.3265 4.4992
24 h oh H2 O -1 -1 1 1 -2.32 4.9588 4.9836
25 h H2S H2 HS -1 -1 1 1 -13.26 4.5192 4.6722
26 O hcl oh cl -1 -1 1 1 0.42 -0.2544 -0.1724
27 NH2 ch3 NH CH4 -1 -1 1 1 -13.12 -0.1660 -0.1866
28 NH2 C2H5 NH C2H6-1 -1 1 1 -9.56 1.1167 1.0329
29 C2H6 NH2 C2H5 NH3 -1 -1 1 1 -6.52 -1.5705 -1.4966
30 NH2 CH4 NH3 ch3 -1 -1 1 1 -2.96 -0.2879 -0.2771
MD -0.11 -0.11
MAD 2.94 3.00
RMSD 3.71 3.81