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BSR36 results

Density functional: M06

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 -0.87 0.06
2 c2h6 h2 ch4 5 -1 -4 9.50 -1.16 -0.42
3 c2h6 h3 ch4 5 -1 -4 11.09 -0.73 0.20
4 c2h6 h4 ch4 5 -1 -4 8.85 -1.01 -0.21
5 c2h6 h5 ch4 5 -1 -4 8.64 -1.38 -0.80
6 c2h6 h6 ch4 6 -1 -5 10.81 -1.76 -1.01
7 c2h6 h7 ch4 6 -1 -5 12.74 -1.30 -0.16
8 c2h6 h8 ch4 6 -1 -5 11.70 -1.53 -0.60
9 c2h6 h9 ch4 6 -1 -5 13.20 -1.20 -0.02
10 c2h6 h10 ch4 6 -1 -5 11.07 -1.11 0.11
11 c2h6 h11 ch4 6 -1 -5 12.49 -0.97 0.39
12 c2h6 h12 ch4 6 -1 -5 12.35 -0.87 0.46
13 c2h6 h13 ch4 6 -1 -5 10.99 -1.41 -0.40
14 c2h6 h14 ch4 6 -1 -5 9.83 -1.37 -0.20
15 c2h6 h15 ch4 7 -1 -6 14.27 -1.22 0.64
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.26 -1.04
17 c2h6 r2 ch4 6 -1 -6 10.56 -1.32 -0.80
18 c2h6 r3 ch4 6 -1 -6 6.11 -1.66 -1.17
19 c2h6 r4 ch4 7 -1 -7 14.67 -1.75 -0.93
20 c2h6 r5 ch4 7 -1 -7 10.21 -1.94 -1.03
21 c2h6 r6 ch4 7 -1 -7 9.78 -2.22 -1.43
22 c2h6 r7 ch4 7 -1 -7 8.72 -1.89 -0.99
23 c2h6 r8 ch4 7 -1 -7 10.10 -1.87 -1.03
24 c2h6 r9 ch4 7 -1 -7 9.47 -2.33 -1.53
25 c2h6 r10 ch4 11 -1 -12 18.55 -3.25 -1.54
26 c2h6 r11 ch4 11 -1 -12 8.93 -3.61 -1.58
27 c2h6 r12 ch4 11 -1 -12 14.56 -3.35 -1.68
28 c2h6 r13 ch4 11 -1 -12 25.52 -3.16 -1.58
29 c2h6 r14 ch4 11 -1 -12 22.86 -3.34 -1.60
30 c2h6 r15 ch4 13 -1 -14 27.25 -3.73 -1.43
31 c2h6 r16 ch4 12 -1 -12 24.96 -3.59 -1.69
32 c2h6 c1 ch4 12 -1 -14 26.82 -5.10 -3.60
33 c2h6 c2 ch4 14 -1 -16 38.34 -5.77 -3.32
34 c2h6 c3 ch4 14 -1 -16 31.09 -6.40 -3.81
35 c2h6 c4 ch4 16 -1 -18 49.82 -6.22 -2.71
36 c2h6 c5 ch4 18 -1 -22 45.46 -9.11 -6.38
MD -2.52 -1.19
MAD 2.52 1.29
RMSD 3.15 1.82