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BSR36 results

Density functional: MN15

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 0.07 0.09
2 c2h6 h2 ch4 5 -1 -4 9.50 -0.45 -0.43
3 c2h6 h3 ch4 5 -1 -4 11.09 0.04 0.06
4 c2h6 h4 ch4 5 -1 -4 8.85 -0.22 -0.20
5 c2h6 h5 ch4 5 -1 -4 8.64 -0.72 -0.70
6 c2h6 h6 ch4 6 -1 -5 10.81 -0.94 -0.92
7 c2h6 h7 ch4 6 -1 -5 12.74 -0.16 -0.13
8 c2h6 h8 ch4 6 -1 -5 11.70 -0.68 -0.65
9 c2h6 h9 ch4 6 -1 -5 13.20 -0.27 -0.24
10 c2h6 h10 ch4 6 -1 -5 11.07 0.09 0.12
11 c2h6 h11 ch4 6 -1 -5 12.49 0.39 0.42
12 c2h6 h12 ch4 6 -1 -5 12.35 0.68 0.71
13 c2h6 h13 ch4 6 -1 -5 10.99 -0.46 -0.44
14 c2h6 h14 ch4 6 -1 -5 9.83 -0.26 -0.23
15 c2h6 h15 ch4 7 -1 -6 14.27 1.67 1.71
16 c2h6 r1 ch4 5 -1 -5 2.24 0.43 0.44
17 c2h6 r2 ch4 6 -1 -6 10.56 0.09 0.10
18 c2h6 r3 ch4 6 -1 -6 6.11 0.19 0.20
19 c2h6 r4 ch4 7 -1 -7 14.67 -0.11 -0.09
20 c2h6 r5 ch4 7 -1 -7 10.21 0.50 0.51
21 c2h6 r6 ch4 7 -1 -7 9.78 -0.13 -0.11
22 c2h6 r7 ch4 7 -1 -7 8.72 0.67 0.69
23 c2h6 r8 ch4 7 -1 -7 10.10 0.19 0.20
24 c2h6 r9 ch4 7 -1 -7 9.47 -0.14 -0.12
25 c2h6 r10 ch4 11 -1 -12 18.55 1.09 1.13
26 c2h6 r11 ch4 11 -1 -12 8.93 -0.24 -0.20
27 c2h6 r12 ch4 11 -1 -12 14.56 -0.38 -0.34
28 c2h6 r13 ch4 11 -1 -12 25.52 -0.07 -0.03
29 c2h6 r14 ch4 11 -1 -12 22.86 0.48 0.52
30 c2h6 r15 ch4 13 -1 -14 27.25 0.34 0.40
31 c2h6 r16 ch4 12 -1 -12 24.96 -1.06 -0.99
32 c2h6 c1 ch4 12 -1 -14 26.82 2.03 2.06
33 c2h6 c2 ch4 14 -1 -16 38.34 0.72 0.77
34 c2h6 c3 ch4 14 -1 -16 31.09 1.56 1.62
35 c2h6 c4 ch4 16 -1 -18 49.82 1.52 1.61
36 c2h6 c5 ch4 18 -1 -22 45.46 1.36 1.42
MD 0.22 0.25
MAD 0.57 0.57
RMSD 0.76 0.78