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BSR36 results

Density functional: B3LYP-NL

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. VV10
1 c2h6 h1 ch4 5 -1 -4 9.54 -1.69
2 c2h6 h2 ch4 5 -1 -4 9.50 -1.31
3 c2h6 h3 ch4 5 -1 -4 11.09 -1.97
4 c2h6 h4 ch4 5 -1 -4 8.85 -1.37
5 c2h6 h5 ch4 5 -1 -4 8.64 -1.18
6 c2h6 h6 ch4 6 -1 -5 10.81 -1.43
7 c2h6 h7 ch4 6 -1 -5 12.74 -1.90
8 c2h6 h8 ch4 6 -1 -5 11.70 -1.58
9 c2h6 h9 ch4 6 -1 -5 13.20 -2.18
10 c2h6 h10 ch4 6 -1 -5 11.07 -1.91
11 c2h6 h11 ch4 6 -1 -5 12.49 -2.65
12 c2h6 h12 ch4 6 -1 -5 12.35 -2.36
13 c2h6 h13 ch4 6 -1 -5 10.99 -1.57
14 c2h6 h14 ch4 6 -1 -5 9.83 -1.53
15 c2h6 h15 ch4 7 -1 -6 14.27 -3.69
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.55
17 c2h6 r2 ch4 6 -1 -6 10.56 -1.50
18 c2h6 r3 ch4 6 -1 -6 6.11 -1.85
19 c2h6 r4 ch4 7 -1 -7 14.67 -1.91
20 c2h6 r5 ch4 7 -1 -7 10.21 -2.62
21 c2h6 r6 ch4 7 -1 -7 9.78 -2.10
22 c2h6 r7 ch4 7 -1 -7 8.72 -2.46
23 c2h6 r8 ch4 7 -1 -7 10.10 -2.16
24 c2h6 r9 ch4 7 -1 -7 9.47 -2.11
25 c2h6 r10 ch4 11 -1 -12 18.55 -3.77
26 c2h6 r11 ch4 11 -1 -12 8.93 -2.61
27 c2h6 r12 ch4 11 -1 -12 14.56 -3.00
28 c2h6 r13 ch4 11 -1 -12 25.52 -3.25
29 c2h6 r14 ch4 11 -1 -12 22.86 -3.29
30 c2h6 r15 ch4 13 -1 -14 27.25 -3.78
31 c2h6 r16 ch4 12 -1 -12 24.96 -3.11
32 c2h6 c1 ch4 12 -1 -14 26.82 -4.01
33 c2h6 c2 ch4 14 -1 -16 38.34 -5.46
34 c2h6 c3 ch4 14 -1 -16 31.09 -5.76
35 c2h6 c4 ch4 16 -1 -18 49.82 -5.90
36 c2h6 c5 ch4 18 -1 -22 45.46 -6.73
MD -2.70
MAD 2.70
RMSD 3.04