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BSR36 results

Density functional: BLYP

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 -6.55 -2.83 -2.35
2 c2h6 h2 ch4 5 -1 -4 9.50 -5.09 -2.22 -1.93
3 c2h6 h3 ch4 5 -1 -4 11.09 -7.15 -3.20 -2.73
4 c2h6 h4 ch4 5 -1 -4 8.85 -5.48 -2.41 -2.00
5 c2h6 h5 ch4 5 -1 -4 8.64 -3.82 -1.66 -1.49
6 c2h6 h6 ch4 6 -1 -5 10.81 -4.82 -2.09 -1.87
7 c2h6 h7 ch4 6 -1 -5 12.74 -7.57 -3.20 -2.73
8 c2h6 h8 ch4 6 -1 -5 11.70 -6.12 -2.65 -2.31
9 c2h6 h9 ch4 6 -1 -5 13.20 -8.28 -3.63 -3.12
10 c2h6 h10 ch4 6 -1 -5 11.07 -8.07 -3.45 -2.83
11 c2h6 h11 ch4 6 -1 -5 12.49 -10.04 -4.52 -3.73
12 c2h6 h12 ch4 6 -1 -5 12.35 -9.29 -3.90 -3.29
13 c2h6 h13 ch4 6 -1 -5 10.99 -6.54 -2.84 -2.39
14 c2h6 h14 ch4 6 -1 -5 9.83 -6.91 -2.95 -2.40
15 c2h6 h15 ch4 7 -1 -6 14.27 -14.16 -6.33 -5.36
16 c2h6 r1 ch4 5 -1 -5 2.24 -3.73 -3.46 -2.69
17 c2h6 r2 ch4 6 -1 -6 10.56 -4.92 -3.30 -2.34
18 c2h6 r3 ch4 6 -1 -6 6.11 -5.34 -4.11 -3.20
19 c2h6 r4 ch4 7 -1 -7 14.67 -6.87 -4.14 -3.08
20 c2h6 r5 ch4 7 -1 -7 10.21 -8.62 -5.56 -4.37
21 c2h6 r6 ch4 7 -1 -7 9.78 -7.02 -4.80 -3.75
22 c2h6 r7 ch4 7 -1 -7 8.72 -8.14 -5.23 -4.07
23 c2h6 r8 ch4 7 -1 -7 10.10 -7.36 -4.84 -3.78
24 c2h6 r9 ch4 7 -1 -7 9.47 -7.05 -4.82 -3.76
25 c2h6 r10 ch4 11 -1 -12 18.55 -13.83 -8.69 -6.45
26 c2h6 r11 ch4 11 -1 -12 8.93 -14.05 -8.30 -5.59
27 c2h6 r12 ch4 11 -1 -12 14.56 -12.40 -7.81 -5.81
28 c2h6 r13 ch4 11 -1 -12 25.52 -12.26 -7.47 -5.42
29 c2h6 r14 ch4 11 -1 -12 22.86 -13.04 -7.70 -5.46
30 c2h6 r15 ch4 13 -1 -14 27.25 -15.65 -8.77 -6.44
31 c2h6 r16 ch4 12 -1 -12 24.96 -12.50 -6.41 -5.06
32 c2h6 c1 ch4 12 -1 -14 26.82 -14.68 -10.89 -7.27
33 c2h6 c2 ch4 14 -1 -16 38.34 -20.48 -13.23 -9.27
34 c2h6 c3 ch4 14 -1 -16 31.09 -21.66 -14.06 -9.65
35 c2h6 c4 ch4 16 -1 -18 49.82 -26.27 -15.44 -11.16
36 c2h6 c5 ch4 18 -1 -22 45.46 -24.66 -18.28 -11.90
MD -10.29 -5.98 -4.47
MAD 10.29 5.98 4.47
RMSD 11.75 7.18 5.17