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BSR36 results

Density functional: HCTH

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 -8.79 -3.15 -0.88
2 c2h6 h2 ch4 5 -1 -4 9.50 -6.35 -2.08 -0.34
3 c2h6 h3 ch4 5 -1 -4 11.09 -9.63 -3.54 -0.96
4 c2h6 h4 ch4 5 -1 -4 8.85 -7.11 -2.54 -0.59
5 c2h6 h5 ch4 5 -1 -4 8.64 -4.39 -1.24 -0.04
6 c2h6 h6 ch4 6 -1 -5 10.81 -5.54 -1.58 -0.07
7 c2h6 h7 ch4 6 -1 -5 12.74 -9.70 -3.20 -0.61
8 c2h6 h8 ch4 6 -1 -5 11.70 -7.55 -2.44 -0.38
9 c2h6 h9 ch4 6 -1 -5 13.20 -10.98 -3.98 -1.03
10 c2h6 h10 ch4 6 -1 -5 11.07 -10.85 -3.98 -1.17
11 c2h6 h11 ch4 6 -1 -5 12.49 -14.07 -5.69 -1.88
12 c2h6 h12 ch4 6 -1 -5 12.35 -12.88 -4.71 -1.55
13 c2h6 h13 ch4 6 -1 -5 10.99 -8.34 -2.92 -0.65
14 c2h6 h14 ch4 6 -1 -5 9.83 -8.90 -3.27 -0.72
15 c2h6 h15 ch4 7 -1 -6 14.27 -20.60 -8.64 -3.35
16 c2h6 r1 ch4 5 -1 -5 2.24 -2.47 -2.31 -0.14
17 c2h6 r2 ch4 6 -1 -6 10.56 -5.69 -3.45 -0.60
18 c2h6 r3 ch4 6 -1 -6 6.11 -4.34 -2.80 -0.08
19 c2h6 r4 ch4 7 -1 -7 14.67 -8.08 -4.20 -0.71
20 c2h6 r5 ch4 7 -1 -7 10.21 -9.08 -4.70 -0.68
21 c2h6 r6 ch4 7 -1 -7 9.78 -6.27 -3.34 -0.04
22 c2h6 r7 ch4 7 -1 -7 8.72 -8.53 -4.44 -0.80
23 c2h6 r8 ch4 7 -1 -7 10.10 -6.87 -3.44 -0.12
24 c2h6 r9 ch4 7 -1 -7 9.47 -6.22 -3.28 0.03
25 c2h6 r10 ch4 11 -1 -12 18.55 -15.31 -8.34 -1.56
26 c2h6 r11 ch4 11 -1 -12 8.93 -17.22 -9.60 -2.96
27 c2h6 r12 ch4 11 -1 -12 14.56 -12.99 -7.02 -1.42
28 c2h6 r13 ch4 11 -1 -12 25.52 -14.35 -7.86 -1.46
29 c2h6 r14 ch4 11 -1 -12 22.86 -15.92 -8.59 -2.02
30 c2h6 r15 ch4 13 -1 -14 27.25 -19.05 -9.76 -2.17
31 c2h6 r16 ch4 12 -1 -12 24.96 -14.85 -6.41 -1.12
32 c2h6 c1 ch4 12 -1 -14 26.82 -15.72 -10.96 -0.97
33 c2h6 c2 ch4 14 -1 -16 38.34 -23.82 -14.05 -2.03
34 c2h6 c3 ch4 14 -1 -16 31.09 -26.83 -16.59 -3.70
35 c2h6 c4 ch4 16 -1 -18 49.82 -30.20 -15.36 -1.26
36 c2h6 c5 ch4 18 -1 -22 45.46 -27.17 -19.54 -2.59
MD -12.13 -6.08 -1.13
MAD 12.13 6.08 1.13
RMSD 13.91 7.54 1.47