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BSR36 results

Density functional: M08HX

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 -1.10 -0.83
2 c2h6 h2 ch4 5 -1 -4 9.50 -1.46 -1.20
3 c2h6 h3 ch4 5 -1 -4 11.09 -1.28 -1.02
4 c2h6 h4 ch4 5 -1 -4 8.85 -1.22 -0.95
5 c2h6 h5 ch4 5 -1 -4 8.64 -1.41 -1.17
6 c2h6 h6 ch4 6 -1 -5 10.81 -2.04 -1.72
7 c2h6 h7 ch4 6 -1 -5 12.74 -1.61 -1.21
8 c2h6 h8 ch4 6 -1 -5 11.70 -1.89 -1.52
9 c2h6 h9 ch4 6 -1 -5 13.20 -1.76 -1.37
10 c2h6 h10 ch4 6 -1 -5 11.07 -1.41 -1.01
11 c2h6 h11 ch4 6 -1 -5 12.49 -1.33 -0.93
12 c2h6 h12 ch4 6 -1 -5 12.35 -1.12 -0.72
13 c2h6 h13 ch4 6 -1 -5 10.99 -1.75 -1.38
14 c2h6 h14 ch4 6 -1 -5 9.83 -1.55 -1.13
15 c2h6 h15 ch4 7 -1 -6 14.27 -0.77 -0.22
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.65 -1.57
17 c2h6 r2 ch4 6 -1 -6 10.56 -1.72 -1.56
18 c2h6 r3 ch4 6 -1 -6 6.11 -2.14 -1.98
19 c2h6 r4 ch4 7 -1 -7 14.67 -2.23 -1.95
20 c2h6 r5 ch4 7 -1 -7 10.21 -2.35 -2.07
21 c2h6 r6 ch4 7 -1 -7 9.78 -2.81 -2.53
22 c2h6 r7 ch4 7 -1 -7 8.72 -2.16 -1.88
23 c2h6 r8 ch4 7 -1 -7 10.10 -2.63 -2.34
24 c2h6 r9 ch4 7 -1 -7 9.47 -2.79 -2.51
25 c2h6 r10 ch4 11 -1 -12 18.55 -3.59 -2.97
26 c2h6 r11 ch4 11 -1 -12 8.93 -3.40 -2.75
27 c2h6 r12 ch4 11 -1 -12 14.56 -4.49 -3.87
28 c2h6 r13 ch4 11 -1 -12 25.52 -4.12 -3.50
29 c2h6 r14 ch4 11 -1 -12 22.86 -3.45 -2.82
30 c2h6 r15 ch4 13 -1 -14 27.25 -4.19 -3.26
31 c2h6 r16 ch4 12 -1 -12 24.96 -4.31 -3.49
32 c2h6 c1 ch4 12 -1 -14 26.82 -3.66 -3.19
33 c2h6 c2 ch4 14 -1 -16 38.34 -6.41 -5.54
34 c2h6 c3 ch4 14 -1 -16 31.09 -5.39 -4.52
35 c2h6 c4 ch4 16 -1 -18 49.82 -6.36 -5.01
36 c2h6 c5 ch4 18 -1 -22 45.46 -8.37 -7.39
MD -2.78 -2.31
MAD 2.78 2.31
RMSD 3.27 2.76