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BSR36 results

Density functional: B3P86

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) D3(BJ)
1 c2h6 h1 ch4 5 -1 -4 9.54 -6.05 -2.11 -1.88
2 c2h6 h2 ch4 5 -1 -4 9.50 -4.75 -1.75 -1.58
3 c2h6 h3 ch4 5 -1 -4 11.09 -6.66 -2.49 -2.33
4 c2h6 h4 ch4 5 -1 -4 8.85 -5.05 -1.81 -1.57
5 c2h6 h5 ch4 5 -1 -4 8.64 -3.71 -1.47 -1.34
6 c2h6 h6 ch4 6 -1 -5 10.81 -4.65 -1.81 -1.63
7 c2h6 h7 ch4 6 -1 -5 12.74 -7.10 -2.50 -2.23
8 c2h6 h8 ch4 6 -1 -5 11.70 -5.74 -2.10 -1.88
9 c2h6 h9 ch4 6 -1 -5 13.20 -7.70 -2.82 -2.58
10 c2h6 h10 ch4 6 -1 -5 11.07 -7.39 -2.49 -2.12
11 c2h6 h11 ch4 6 -1 -5 12.49 -9.15 -3.32 -2.95
12 c2h6 h12 ch4 6 -1 -5 12.35 -8.60 -2.95 -2.63
13 c2h6 h13 ch4 6 -1 -5 10.99 -6.02 -2.13 -1.82
14 c2h6 h14 ch4 6 -1 -5 9.83 -6.27 -2.13 -1.64
15 c2h6 h15 ch4 7 -1 -6 14.27 -12.70 -4.62 -4.07
16 c2h6 r1 ch4 5 -1 -5 2.24 -2.34 -1.94 -1.31
17 c2h6 r2 ch4 6 -1 -6 10.56 -3.94 -2.20 -1.41
18 c2h6 r3 ch4 6 -1 -6 6.11 -3.85 -2.43 -1.69
19 c2h6 r4 ch4 7 -1 -7 14.67 -5.74 -2.84 -1.95
20 c2h6 r5 ch4 7 -1 -7 10.21 -6.84 -3.52 -2.63
21 c2h6 r6 ch4 7 -1 -7 9.78 -5.34 -2.87 -2.00
22 c2h6 r7 ch4 7 -1 -7 8.72 -6.37 -3.20 -2.29
23 c2h6 r8 ch4 7 -1 -7 10.10 -5.68 -2.91 -2.04
24 c2h6 r9 ch4 7 -1 -7 9.47 -5.39 -2.91 -2.02
25 c2h6 r10 ch4 11 -1 -12 18.55 -10.95 -5.41 -3.41
26 c2h6 r11 ch4 11 -1 -12 8.93 -10.99 -4.89 -2.23
27 c2h6 r12 ch4 11 -1 -12 14.56 -9.58 -4.64 -2.68
28 c2h6 r13 ch4 11 -1 -12 25.52 -10.01 -4.95 -3.04
29 c2h6 r14 ch4 11 -1 -12 22.86 -10.67 -4.99 -2.93
30 c2h6 r15 ch4 13 -1 -14 27.25 -13.00 -5.72 -3.55
31 c2h6 r16 ch4 12 -1 -12 24.96 -10.97 -4.59 -3.34
32 c2h6 c1 ch4 12 -1 -14 26.82 -11.08 -7.00 -3.74
33 c2h6 c2 ch4 14 -1 -16 38.34 -16.57 -8.89 -5.30
34 c2h6 c3 ch4 14 -1 -16 31.09 -17.32 -9.25 -5.27
35 c2h6 c4 ch4 16 -1 -18 49.82 -21.75 -10.34 -6.38
36 c2h6 c5 ch4 18 -1 -22 45.46 -18.80 -11.92 -5.86
MD -8.58 -4.00 -2.70
MAD 8.58 4.00 2.70
RMSD 9.66 4.74 2.99