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BH76RC results

Density functional: B97-1

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 8.3521 8.4871 8.6733
2 h ch3f hf ch3 -1 -1 1 1 -26.32 3.9911 4.4147 4.1877
3 h f2 hf f -1 -1 1 1 -103.28 4.4453 4.4481 4.4838
4 ch3 clf ch3f cl -1 -1 1 1 -52.64 0.6879 0.2685 0.7734
5 f- ch3clcl- ch3f-1 -1 1 1 -32.16 -4.3479 -4.2490 -3.4284
6 fch3clcomp1 fch3clcomp2 -1 1 -26.12 -1.0976 -1.0719 -0.6032
7 oh- ch3f ch3ohf- -1 -1 1 1 -20.32 -1.2620 -1.3972 -1.5254
8 hoch3fcomp2 hoch3fcomp1 -1 1 -36.71 -3.5505 -3.2143 -3.6997
9 h n2 hn2 -1 -1 1 3.69 -4.6472 -4.6716 -4.8321
10 h co hco -1 -1 1 -19.55 -2.6244 -2.7356 -2.7762
11 h c2h4 c2h5 -1 -1 1 -40.02 0.0504 -0.1699 -0.1491
12 ch3 c2h4 c3h7 -1 -1 1 -26.56 -0.8470 -2.1902 -2.2601
13 hnc hcn -1 1 -15.06 1.8187 1.8011 1.8807
14 h hcl H2 cl -1 -1 1 1 -1.9 1.8052 1.8066 1.9955
15 oh H2 H2O h -1 -1 1 1 -16.39 -0.8349 -0.8392 -0.8950
16 ch3 H2 CH4 h -1 -1 1 1 -3.11 -2.9066 -2.9297 -3.0231
17 oh CH4 H2O ch3 -1 -1 1 1 -13.28 2.0716 2.0905 2.1280
18 oh NH3 H2O NH2 -1 -1 1 1 -10.32 0.9181 0.9290 0.9608
19 hcl ch3 cl CH4 -1 -1 1 1 -5.01 -1.1013 -1.1231 -1.0276
20 oh C2H6 H2O C2H5-1 -1 1 1 -16.84 0.7864 1.0825 0.9114
21 f H2 hf h -1 -1 1 1 -32.22 -0.7131 -0.7133 -0.7290
22 O CH4 oh ch3 -1 -1 1 1 5.44 -0.7550 -0.7321 -0.6782
23 h PH3 H2 PH2 -1 -1 1 1 -21.74 2.4683 2.5641 2.7649
24 h oh H2 O -1 -1 1 1 -2.32 3.6516 3.6519 3.6912
25 h H2S H2 HS -1 -1 1 1 -13.26 1.8407 1.8700 2.1081
26 O hcl oh cl -1 -1 1 1 0.42 -1.8463 -1.8453 -1.6957
27 NH2 ch3 NH CH4 -1 -1 1 1 -13.12 0.6168 0.6003 0.5927
28 NH2 C2H5 NH C2H6-1 -1 1 1 -9.56 1.9020 1.6082 1.8094
29 C2H6 NH2 C2H5 NH3 -1 -1 1 1 -6.52 -0.1317 0.1535 -0.0494
30 NH2 CH4 NH3 ch3 -1 -1 1 1 -2.96 1.1535 1.1615 1.1673
MD 0.33 0.30 0.36
MAD 2.11 2.16 2.18
RMSD 2.74 2.78 2.81