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BH76RC results

Density functional: TPSS1KCIS

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 9.2480 9.4199 9.7535
2 h ch3f hf ch3 -1 -1 1 1 -26.32 1.6064 2.1457 1.9080
3 h f2 hf f -1 -1 1 1 -103.28 5.3121 5.3156 5.3725
4 ch3 clf ch3f cl -1 -1 1 1 -52.64 3.2658 2.7318 3.4344
5 f- ch3clcl- ch3f-1 -1 1 1 -32.16 -4.5980 -4.4721 -3.0511
6 fch3clcomp1 fch3clcomp2 -1 1 -26.12 -0.9872 -0.9558 -0.0820
7 oh- ch3f ch3ohf- -1 -1 1 1 -20.32 -0.5450 -0.7173 -0.9434
8 hoch3fcomp2 hoch3fcomp1 -1 1 -36.71 -3.1014 -2.6735 -3.3361
9 h n2 hn2 -1 -1 1 3.69 -6.5000 -6.5310 -6.7761
10 h co hco -1 -1 1 -19.55 -6.0386 -6.1802 -6.2646
11 h c2h4 c2h5 -1 -1 1 -40.02 -2.6884 -2.9692 -2.9683
12 ch3 c2h4 c3h7 -1 -1 1 -26.56 1.1993 -0.5197 -0.9249
13 hnc hcn -1 1 -15.06 0.2460 0.2236 0.3447
14 h hcl H2 cl -1 -1 1 1 -1.9 -1.6684 -1.6667 -1.3613
15 oh H2 H2O h -1 -1 1 1 -16.39 4.8167 4.8112 4.7269
16 ch3 H2 CH4 h -1 -1 1 1 -3.11 2.0832 2.0537 1.9115
17 oh CH4 H2O ch3 -1 -1 1 1 -13.28 2.7335 2.7575 2.8154
18 oh NH3 H2O NH2 -1 -1 1 1 -10.32 1.1627 1.1766 1.2251
19 hcl ch3 cl CH4 -1 -1 1 1 -5.01 0.4148 0.3870 0.5502
20 oh C2H6 H2O C2H5-1 -1 1 1 -16.84 1.7793 2.1566 1.9512
21 f H2 hf h -1 -1 1 1 -32.22 4.4780 4.4777 4.4533
22 O CH4 oh ch3 -1 -1 1 1 5.44 -0.8804 -0.8513 -0.7700
23 h PH3 H2 PH2 -1 -1 1 1 -21.74 -1.1232 -1.0012 -0.6478
24 h oh H2 O -1 -1 1 1 -2.32 -1.2128 -1.2124 -1.1515
25 h H2S H2 HS -1 -1 1 1 -13.26 -1.5696 -1.5322 -1.1395
26 O hcl oh cl -1 -1 1 1 0.42 -0.4556 -0.4543 -0.2098
27 NH2 ch3 NH CH4 -1 -1 1 1 -13.12 0.5750 0.5540 0.5423
28 NH2 C2H5 NH C2H6-1 -1 1 1 -9.56 1.5292 1.1550 1.4066
29 C2H6 NH2 C2H5 NH3 -1 -1 1 1 -6.52 0.6165 0.9800 0.7261
30 NH2 CH4 NH3 ch3 -1 -1 1 1 -2.96 1.5707 1.5809 1.5903
MD 0.38 0.34 0.44
MAD 2.47 2.46 2.41
RMSD 3.27 3.28 3.30