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BSR36 results

Density functional: ωB97X-D3

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. D3(0)
1 c2h6 h1 ch4 5 -1 -4 9.54 -2.28
2 c2h6 h2 ch4 5 -1 -4 9.50 -1.93
3 c2h6 h3 ch4 5 -1 -4 11.09 -2.76
4 c2h6 h4 ch4 5 -1 -4 8.85 -1.95
5 c2h6 h5 ch4 5 -1 -4 8.64 -1.36
6 c2h6 h6 ch4 6 -1 -5 10.81 -1.67
7 c2h6 h7 ch4 6 -1 -5 12.74 -2.76
8 c2h6 h8 ch4 6 -1 -5 11.70 -2.30
9 c2h6 h9 ch4 6 -1 -5 13.20 -3.13
10 c2h6 h10 ch4 6 -1 -5 11.07 -2.80
11 c2h6 h11 ch4 6 -1 -5 12.49 -3.75
12 c2h6 h12 ch4 6 -1 -5 12.35 -3.34
13 c2h6 h13 ch4 6 -1 -5 10.99 -2.34
14 c2h6 h14 ch4 6 -1 -5 9.83 -2.30
15 c2h6 h15 ch4 7 -1 -6 14.27 -5.26
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.64
17 c2h6 r2 ch4 6 -1 -6 10.56 -2.18
18 c2h6 r3 ch4 6 -1 -6 6.11 -2.18
19 c2h6 r4 ch4 7 -1 -7 14.67 -2.92
20 c2h6 r5 ch4 7 -1 -7 10.21 -3.49
21 c2h6 r6 ch4 7 -1 -7 9.78 -2.77
22 c2h6 r7 ch4 7 -1 -7 8.72 -3.10
23 c2h6 r8 ch4 7 -1 -7 10.10 -2.76
24 c2h6 r9 ch4 7 -1 -7 9.47 -2.77
25 c2h6 r10 ch4 11 -1 -12 18.55 -5.39
26 c2h6 r11 ch4 11 -1 -12 8.93 -5.06
27 c2h6 r12 ch4 11 -1 -12 14.56 -4.62
28 c2h6 r13 ch4 11 -1 -12 25.52 -5.18
29 c2h6 r14 ch4 11 -1 -12 22.86 -5.17
30 c2h6 r15 ch4 13 -1 -14 27.25 -5.96
31 c2h6 r16 ch4 12 -1 -12 24.96 -4.78
32 c2h6 c1 ch4 12 -1 -14 26.82 -6.72
33 c2h6 c2 ch4 14 -1 -16 38.34 -9.16
34 c2h6 c3 ch4 14 -1 -16 31.09 -9.54
35 c2h6 c4 ch4 16 -1 -18 49.82 -11.03
36 c2h6 c5 ch4 18 -1 -22 45.46 -12.28
MD -4.13
MAD 4.13
RMSD 4.90