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BSR36 results

Density functional: MN12L

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(BJ)
1 c2h6 h1 ch4 5 -1 -4 9.54 -0.98 -0.12
2 c2h6 h2 ch4 5 -1 -4 9.50 -1.69 -0.96
3 c2h6 h3 ch4 5 -1 -4 11.09 -1.21 -0.33
4 c2h6 h4 ch4 5 -1 -4 8.85 -1.35 -0.58
5 c2h6 h5 ch4 5 -1 -4 8.64 -1.80 -1.20
6 c2h6 h6 ch4 6 -1 -5 10.81 -2.36 -1.57
7 c2h6 h7 ch4 6 -1 -5 12.74 -1.72 -0.61
8 c2h6 h8 ch4 6 -1 -5 11.70 -2.21 -1.27
9 c2h6 h9 ch4 6 -1 -5 13.20 -1.86 -0.72
10 c2h6 h10 ch4 6 -1 -5 11.07 -1.20 -0.03
11 c2h6 h11 ch4 6 -1 -5 12.49 -0.98 0.30
12 c2h6 h12 ch4 6 -1 -5 12.35 -0.50 0.76
13 c2h6 h13 ch4 6 -1 -5 10.99 -1.94 -0.94
14 c2h6 h14 ch4 6 -1 -5 9.83 -1.70 -0.58
15 c2h6 h15 ch4 7 -1 -6 14.27 0.53 2.32
16 c2h6 r1 ch4 5 -1 -5 2.24 0.36 0.63
17 c2h6 r2 ch4 6 -1 -6 10.56 -0.36 0.22
18 c2h6 r3 ch4 6 -1 -6 6.11 -0.26 0.28
19 c2h6 r4 ch4 7 -1 -7 14.67 -0.94 -0.03
20 c2h6 r5 ch4 7 -1 -7 10.21 -0.24 0.71
21 c2h6 r6 ch4 7 -1 -7 9.78 -0.97 -0.12
22 c2h6 r7 ch4 7 -1 -7 8.72 0.17 1.11
23 c2h6 r8 ch4 7 -1 -7 10.10 -0.62 0.28
24 c2h6 r9 ch4 7 -1 -7 9.47 -0.96 -0.11
25 c2h6 r10 ch4 11 -1 -12 18.55 0.48 2.40
26 c2h6 r11 ch4 11 -1 -12 8.93 -1.06 1.09
27 c2h6 r12 ch4 11 -1 -12 14.56 -1.42 0.43
28 c2h6 r13 ch4 11 -1 -12 25.52 -1.17 0.67
29 c2h6 r14 ch4 11 -1 -12 22.86 -0.04 1.92
30 c2h6 r15 ch4 13 -1 -14 27.25 -0.92 1.61
31 c2h6 r16 ch4 12 -1 -12 24.96 -3.34 -1.28
32 c2h6 c1 ch4 12 -1 -14 26.82 2.50 4.31
33 c2h6 c2 ch4 14 -1 -16 38.34 -0.27 2.62
34 c2h6 c3 ch4 14 -1 -16 31.09 1.20 4.20
35 c2h6 c4 ch4 16 -1 -18 49.82 0.15 4.23
36 c2h6 c5 ch4 18 -1 -22 45.46 1.56 5.10
MD -0.75 0.69
MAD 1.14 1.27
RMSD 1.37 1.83