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BH76 results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

# Systems Stoichiometry Ref. r2SCAN-3c
1 h n2o n2ohts -1 -1 1 17.7 17.70
2 oh n2 n2ohts -1 -1 1 82.6 -26.50
3 h hf hfhts -1 -1 1 42.1 -9.24
4 hf h hfhts -1 -1 1 42.1 -9.24
5 h hcl hclhts -1 -1 1 17.8 -3.98
6 hcl h hclhts -1 -1 1 17.8 -3.98
7 h ch3f hfch3ts -1 -1 1 30.5 -9.79
8 hf ch3 hfch3ts -1 -1 1 56.9 -6.40
9 h f2 hf2ts -1 -1 1 1.5 -10.18
10 hf f hf2ts -1 -1 1 104.8 -13.49
11 ch3 clf ch3fclts -1 -1 1 7.1 -11.23
12 ch3f cl ch3fclts -1 -1 1 59.8 -11.88
13 f- ch3f fch3fts -1 -1 1 -0.6 -11.16
14 ch3f f- fch3fts -1 -1 1 -0.6 -11.16
15 fch3fcomp fch3fts -1 1 13.4 -6.87
16 fch3fcomp fch3fts -1 1 13.4 -6.87
17 cl- ch3cl clch3clts -1 -1 1 2.5 -10.79
18 ch3cl cl- clch3clts -1 -1 1 2.5 -10.79
19 clch3clcomp clch3clts -1 1 13.5 -8.28
20 clch3clcomp clch3clts -1 1 13.5 -8.28
21 f- ch3cl fch3clts -1 -1 1 -12.3 -14.24
22 cl- ch3f fch3clts -1 -1 1 19.8 -5.13
23 fch3clcomp1 fch3clts -1 1 3.5 -7.37
24 fch3clcomp2 fch3clts -1 1 29.6 -3.62
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -12.30
26 ch3oh f- hoch3fts -1 -1 1 17.6 -11.11
27 hoch3fcomp2 hoch3fts -1 1 11.0 -9.12
28 hoch3fcomp1 hoch3fts -1 1 47.7 -3.94
29 h n2 hn2ts -1 -1 1 14.6 -8.96
30 hn2 hn2ts -1 1 10.9 -1.04
31 h co hcots -1 -1 1 3.2 -6.77
32 hco hcots -1 1 22.8 1.57
33 h c2h4 c2h5ts -1 -1 1 2.0 -4.96
34 c2h5 c2h5ts -1 1 42.0 1.75
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -4.14
36 c3h7 c3h7ts -1 1 33.0 -2.07
37 hcn hcnts -1 1 48.1 -0.99
38 hnc hcnts -1 1 33.0 -0.79
39 h h cl RKT01 -1 -1 1 6.1 -6.34
40 H2 cl RKT01 -1 -1 1 8.0 -2.93
41 oh H2 RKT02 -1 -1 1 5.2 -18.07
42 H2O h RKT02 -1 -1 1 21.6 -9.41
43 ch3 H2 RKT03 -1 -1 1 11.9 -2.90
44 CH4 h RKT03 -1 -1 1 15.0 -7.45
45 oh CH4 RKT04 -1 -1 1 6.3 -19.11
46 H2O ch3 RKT04 -1 -1 1 19.5 -5.81
47 h H2 RKT06 -1 -1 1 9.7 -7.12
48 h H2 RKT06 -1 -1 1 9.7 -7.12
49 oh NH3 RKT07 -1 -1 1 3.4 -21.54
50 H2O NH2 RKT07 -1 -1 1 13.7 -7.75
51 hcl ch3 RKT08 -1 -1 1 1.8 -3.76
52 cl CH4 RKT08 -1 -1 1 6.8 -4.90
53 oh C2H6 RKT09 -1 -1 1 3.5 -19.72
54 H2O C2H5 RKT09 -1 -1 1 20.4 -5.87
55 f H2 RKT10 -1 -1 1 1.6 -7.22
56 hf h RKT10 -1 -1 1 33.8 -10.71
57 O CH4 RKT11 -1 -1 1 14.4 2.04
58 oh ch3 RKT11 -1 -1 1 8.9 -5.32
59 h PH3 RKT12 -1 -1 1 2.9 -5.56
60 H2 PH2 RKT12 -1 -1 1 24.7 -2.06
61 h oh RKT14 -1 -1 1 10.9 -8.83
62 H2 O RKT14 -1 -1 1 13.2 3.17
63 h H2S RKT16 -1 -1 1 3.9 -6.21
64 H2 HS RKT16 -1 -1 1 17.2 -8.70
65 O hcl RKT17 -1 -1 1 10.4 -12.81
66 oh cl RKT17 -1 -1 1 9.9 -21.30
67 NH2 ch3 RKT18 -1 -1 1 8.9 -3.60
68 NH CH4 RKT18 -1 -1 1 22.0 -7.58
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -3.26
70 NH C2H6 RKT19 -1 -1 1 19.4 -7.97
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -4.64
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -4.48
73 NH2 CH4 RKT21 -1 -1 1 13.9 -4.17
74 NH3 ch3 RKT21 -1 -1 1 16.9 -4.76
75 C5H8 RKT22 -1 1 39.7 -6.29
76 C5H8 RKT22 -1 1 39.7 -6.29
MD -7.58
MAD 7.80
RMSD 9.30