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BSR36 results

Density functional: APFD

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. APFD
1 c2h6 h1 ch4 5 -1 -4 9.54 -2.35
2 c2h6 h2 ch4 5 -1 -4 9.50 -1.91
3 c2h6 h3 ch4 5 -1 -4 11.09 -2.74
4 c2h6 h4 ch4 5 -1 -4 8.85 -1.97
5 c2h6 h5 ch4 5 -1 -4 8.64 -1.48
6 c2h6 h6 ch4 6 -1 -5 10.81 -1.83
7 c2h6 h7 ch4 6 -1 -5 12.74 -2.48
8 c2h6 h8 ch4 6 -1 -5 11.70 -2.25
9 c2h6 h9 ch4 6 -1 -5 13.20 -3.05
10 c2h6 h10 ch4 6 -1 -5 11.07 -2.68
11 c2h6 h11 ch4 6 -1 -5 12.49 -3.62
12 c2h6 h12 ch4 6 -1 -5 12.35 -2.95
13 c2h6 h13 ch4 6 -1 -5 10.99 -2.28
14 c2h6 h14 ch4 6 -1 -5 9.83 -2.00
15 c2h6 h15 ch4 7 -1 -6 14.27 -4.87
16 c2h6 r1 ch4 5 -1 -5 2.24 -2.06
17 c2h6 r2 ch4 6 -1 -6 10.56 -2.47
18 c2h6 r3 ch4 6 -1 -6 6.11 -2.57
19 c2h6 r4 ch4 7 -1 -7 14.67 -3.06
20 c2h6 r5 ch4 7 -1 -7 10.21 -3.67
21 c2h6 r6 ch4 7 -1 -7 9.78 -3.09
22 c2h6 r7 ch4 7 -1 -7 8.72 -3.33
23 c2h6 r8 ch4 7 -1 -7 10.10 -3.01
24 c2h6 r9 ch4 7 -1 -7 9.47 -3.04
25 c2h6 r10 ch4 11 -1 -12 18.55 -4.95
26 c2h6 r11 ch4 11 -1 -12 8.93 -4.70
27 c2h6 r12 ch4 11 -1 -12 14.56 -4.45
28 c2h6 r13 ch4 11 -1 -12 25.52 -4.88
29 c2h6 r14 ch4 11 -1 -12 22.86 -4.76
30 c2h6 r15 ch4 13 -1 -14 27.25 -5.53
31 c2h6 r16 ch4 12 -1 -12 24.96 -4.68
32 c2h6 c1 ch4 12 -1 -14 26.82 -6.34
33 c2h6 c2 ch4 14 -1 -16 38.34 -8.29
34 c2h6 c3 ch4 14 -1 -16 31.09 -8.39
35 c2h6 c4 ch4 16 -1 -18 49.82 -8.60
36 c2h6 c5 ch4 18 -1 -22 45.46 -10.40
MD -3.91
MAD 3.91
RMSD 4.45