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BSR36 results

Density functional: M11L

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)
1 c2h6 h1 ch4 5 -1 -4 9.54 -2.09 0.18
2 c2h6 h2 ch4 5 -1 -4 9.50 -1.76 -0.04
3 c2h6 h3 ch4 5 -1 -4 11.09 -2.11 0.34
4 c2h6 h4 ch4 5 -1 -4 8.85 -1.91 -0.06
5 c2h6 h5 ch4 5 -1 -4 8.64 -1.51 -0.22
6 c2h6 h6 ch4 6 -1 -5 10.81 -2.01 -0.39
7 c2h6 h7 ch4 6 -1 -5 12.74 -2.34 0.28
8 c2h6 h8 ch4 6 -1 -5 11.70 -2.26 -0.18
9 c2h6 h9 ch4 6 -1 -5 13.20 -2.71 0.12
10 c2h6 h10 ch4 6 -1 -5 11.07 -2.73 0.05
11 c2h6 h11 ch4 6 -1 -5 12.49 -3.06 0.31
12 c2h6 h12 ch4 6 -1 -5 12.35 -2.82 0.48
13 c2h6 h13 ch4 6 -1 -5 10.99 -2.38 -0.19
14 c2h6 h14 ch4 6 -1 -5 9.83 -2.51 -0.23
15 c2h6 h15 ch4 7 -1 -6 14.27 -3.61 1.21
16 c2h6 r1 ch4 5 -1 -5 2.24 -0.19 -0.12
17 c2h6 r2 ch4 6 -1 -6 10.56 -1.40 -0.50
18 c2h6 r3 ch4 6 -1 -6 6.11 -0.68 -0.06
19 c2h6 r4 ch4 7 -1 -7 14.67 -1.99 -0.42
20 c2h6 r5 ch4 7 -1 -7 10.21 -1.62 0.15
21 c2h6 r6 ch4 7 -1 -7 9.78 -1.18 0.01
22 c2h6 r7 ch4 7 -1 -7 8.72 -1.63 0.02
23 c2h6 r8 ch4 7 -1 -7 10.10 -1.25 0.13
24 c2h6 r9 ch4 7 -1 -7 9.47 -1.11 0.08
25 c2h6 r10 ch4 11 -1 -12 18.55 -3.15 -0.33
26 c2h6 r11 ch4 11 -1 -12 8.93 -4.67 -1.59
27 c2h6 r12 ch4 11 -1 -12 14.56 -3.15 -0.73
28 c2h6 r13 ch4 11 -1 -12 25.52 -3.57 -0.94
29 c2h6 r14 ch4 11 -1 -12 22.86 -3.90 -0.93
30 c2h6 r15 ch4 13 -1 -14 27.25 -4.73 -0.94
31 c2h6 r16 ch4 12 -1 -12 24.96 -4.55 -1.08
32 c2h6 c1 ch4 12 -1 -14 26.82 -2.04 -0.12
33 c2h6 c2 ch4 14 -1 -16 38.34 -5.12 -1.16
34 c2h6 c3 ch4 14 -1 -16 31.09 -5.76 -1.61
35 c2h6 c4 ch4 16 -1 -18 49.82 -4.88 1.15
36 c2h6 c5 ch4 18 -1 -22 45.46 -6.08 -2.98
MD -2.73 -0.29
MAD 2.73 0.54
RMSD 3.08 0.82