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BSR36 results

Density functional: PKZB

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 -3.27 4.31
2 c2h6 h2 ch4 5 -1 -4 9.50 -2.35 3.30
3 c2h6 h3 ch4 5 -1 -4 11.09 -3.19 4.86
4 c2h6 h4 ch4 5 -1 -4 8.85 -2.80 3.52
5 c2h6 h5 ch4 5 -1 -4 8.64 -1.66 2.37
6 c2h6 h6 ch4 6 -1 -5 10.81 -2.15 2.93
7 c2h6 h7 ch4 6 -1 -5 12.74 -3.44 5.17
8 c2h6 h8 ch4 6 -1 -5 11.70 -2.85 3.87
9 c2h6 h9 ch4 6 -1 -5 13.20 -3.82 5.43
10 c2h6 h10 ch4 6 -1 -5 11.07 -4.21 5.20
11 c2h6 h11 ch4 6 -1 -5 12.49 -5.06 6.67
12 c2h6 h12 ch4 6 -1 -5 12.35 -4.52 6.35
13 c2h6 h13 ch4 6 -1 -5 10.99 -3.31 4.12
14 c2h6 h14 ch4 6 -1 -5 9.83 -3.70 4.52
15 c2h6 h15 ch4 7 -1 -6 14.27 -6.76 9.89
16 c2h6 r1 ch4 5 -1 -5 2.24 2.78 3.57
17 c2h6 r2 ch4 6 -1 -6 10.56 0.43 4.38
18 c2h6 r3 ch4 6 -1 -6 6.11 2.08 4.66
19 c2h6 r4 ch4 7 -1 -7 14.67 -0.36 5.68
20 c2h6 r5 ch4 7 -1 -7 10.21 0.75 7.02
21 c2h6 r6 ch4 7 -1 -7 9.78 1.36 5.77
22 c2h6 r7 ch4 7 -1 -7 8.72 0.68 6.53
23 c2h6 r8 ch4 7 -1 -7 10.10 1.14 6.09
24 c2h6 r9 ch4 7 -1 -7 9.47 1.41 5.84
25 c2h6 r10 ch4 11 -1 -12 18.55 0.82 11.52
26 c2h6 r11 ch4 11 -1 -12 8.93 -2.43 11.04
27 c2h6 r12 ch4 11 -1 -12 14.56 0.43 9.77
28 c2h6 r13 ch4 11 -1 -12 25.52 -0.22 10.22
29 c2h6 r14 ch4 11 -1 -12 22.86 -0.88 10.72
30 c2h6 r15 ch4 13 -1 -14 27.25 -2.19 12.34
31 c2h6 r16 ch4 12 -1 -12 24.96 -3.31 8.80
32 c2h6 c1 ch4 12 -1 -14 26.82 4.36 14.78
33 c2h6 c2 ch4 14 -1 -16 38.34 0.93 17.70
34 c2h6 c3 ch4 14 -1 -16 31.09 -0.81 18.28
35 c2h6 c4 ch4 16 -1 -18 49.82 0.03 23.21
36 c2h6 c5 ch4 18 -1 -22 45.46 5.48 22.73
MD -1.13 8.14
MAD 2.39 8.14
RMSD 2.90 9.72