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BSR36 results

Density functional: MN12SX

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 -2.61 -1.53
2 c2h6 h2 ch4 5 -1 -4 9.50 -2.47 -1.59
3 c2h6 h3 ch4 5 -1 -4 11.09 -2.79 -1.69
4 c2h6 h4 ch4 5 -1 -4 8.85 -2.45 -1.51
5 c2h6 h5 ch4 5 -1 -4 8.64 -2.15 -1.44
6 c2h6 h6 ch4 6 -1 -5 10.81 -2.79 -1.87
7 c2h6 h7 ch4 6 -1 -5 12.74 -3.21 -1.87
8 c2h6 h8 ch4 6 -1 -5 11.70 -3.10 -1.99
9 c2h6 h9 ch4 6 -1 -5 13.20 -3.56 -2.18
10 c2h6 h10 ch4 6 -1 -5 11.07 -3.28 -1.86
11 c2h6 h11 ch4 6 -1 -5 12.49 -3.75 -2.16
12 c2h6 h12 ch4 6 -1 -5 12.35 -3.29 -1.73
13 c2h6 h13 ch4 6 -1 -5 10.99 -3.14 -1.95
14 c2h6 h14 ch4 6 -1 -5 9.83 -3.21 -1.88
15 c2h6 h15 ch4 7 -1 -6 14.27 -4.29 -2.07
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.22 -0.91
17 c2h6 r2 ch4 6 -1 -6 10.56 -2.35 -1.65
18 c2h6 r3 ch4 6 -1 -6 6.11 -2.03 -1.39
19 c2h6 r4 ch4 7 -1 -7 14.67 -3.27 -2.19
20 c2h6 r5 ch4 7 -1 -7 10.21 -3.01 -1.85
21 c2h6 r6 ch4 7 -1 -7 9.78 -2.89 -1.90
22 c2h6 r7 ch4 7 -1 -7 8.72 -2.79 -1.65
23 c2h6 r8 ch4 7 -1 -7 10.10 -2.84 -1.77
24 c2h6 r9 ch4 7 -1 -7 9.47 -2.86 -1.86
25 c2h6 r10 ch4 11 -1 -12 18.55 -5.10 -2.84
26 c2h6 r11 ch4 11 -1 -12 8.93 -6.23 -3.68
27 c2h6 r12 ch4 11 -1 -12 14.56 -5.52 -3.39
28 c2h6 r13 ch4 11 -1 -12 25.52 -5.80 -3.67
29 c2h6 r14 ch4 11 -1 -12 22.86 -5.59 -3.29
30 c2h6 r15 ch4 13 -1 -14 27.25 -6.89 -3.98
31 c2h6 r16 ch4 12 -1 -12 24.96 -6.47 -4.11
32 c2h6 c1 ch4 12 -1 -14 26.82 -4.85 -2.70
33 c2h6 c2 ch4 14 -1 -16 38.34 -8.60 -5.22
34 c2h6 c3 ch4 14 -1 -16 31.09 -8.62 -5.08
35 c2h6 c4 ch4 16 -1 -18 49.82 -9.44 -4.73
36 c2h6 c5 ch4 18 -1 -22 45.46 -10.65 -6.58
MD -4.25 -2.55
MAD 4.25 2.55
RMSD 4.81 2.85