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BSR36 results

Density functional: ωB97X-V

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. ωB97X-V
1 c2h6 h1 ch4 5 -1 -4 9.54 -1.46
2 c2h6 h2 ch4 5 -1 -4 9.50 -1.22
3 c2h6 h3 ch4 5 -1 -4 11.09 -1.63
4 c2h6 h4 ch4 5 -1 -4 8.85 -1.26
5 c2h6 h5 ch4 5 -1 -4 8.64 -1.00
6 c2h6 h6 ch4 6 -1 -5 10.81 -1.23
7 c2h6 h7 ch4 6 -1 -5 12.74 -1.65
8 c2h6 h8 ch4 6 -1 -5 11.70 -1.46
9 c2h6 h9 ch4 6 -1 -5 13.20 -1.86
10 c2h6 h10 ch4 6 -1 -5 11.07 -1.69
11 c2h6 h11 ch4 6 -1 -5 12.49 -2.20
12 c2h6 h12 ch4 6 -1 -5 12.35 -1.89
13 c2h6 h13 ch4 6 -1 -5 10.99 -1.47
14 c2h6 h14 ch4 6 -1 -5 9.83 -1.44
15 c2h6 h15 ch4 7 -1 -6 14.27 -2.86
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.00
17 c2h6 r2 ch4 6 -1 -6 10.56 -1.15
18 c2h6 r3 ch4 6 -1 -6 6.11 -1.26
19 c2h6 r4 ch4 7 -1 -7 14.67 -1.55
20 c2h6 r5 ch4 7 -1 -7 10.21 -1.86
21 c2h6 r6 ch4 7 -1 -7 9.78 -1.58
22 c2h6 r7 ch4 7 -1 -7 8.72 -1.70
23 c2h6 r8 ch4 7 -1 -7 10.10 -1.57
24 c2h6 r9 ch4 7 -1 -7 9.47 -1.60
25 c2h6 r10 ch4 11 -1 -12 18.55 -2.68
26 c2h6 r11 ch4 11 -1 -12 8.93 -2.32
27 c2h6 r12 ch4 11 -1 -12 14.56 -2.40
28 c2h6 r13 ch4 11 -1 -12 25.52 -2.58
29 c2h6 r14 ch4 11 -1 -12 22.86 -2.53
30 c2h6 r15 ch4 13 -1 -14 27.25 -3.05
31 c2h6 r16 ch4 12 -1 -12 24.96 -2.71
32 c2h6 c1 ch4 12 -1 -14 26.82 -2.66
33 c2h6 c2 ch4 14 -1 -16 38.34 -3.98
34 c2h6 c3 ch4 14 -1 -16 31.09 -4.16
35 c2h6 c4 ch4 16 -1 -18 49.82 -4.55
36 c2h6 c5 ch4 18 -1 -22 45.46 -4.60
MD -2.11
MAD 2.11
RMSD 2.31