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BSR36 results

Density functional: M052X

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 -0.88 -0.22
2 c2h6 h2 ch4 5 -1 -4 9.50 -0.90 -0.35
3 c2h6 h3 ch4 5 -1 -4 11.09 -0.81 -0.15
4 c2h6 h4 ch4 5 -1 -4 8.85 -0.93 -0.35
5 c2h6 h5 ch4 5 -1 -4 8.64 -0.79 -0.34
6 c2h6 h6 ch4 6 -1 -5 10.81 -1.18 -0.59
7 c2h6 h7 ch4 6 -1 -5 12.74 -1.09 -0.24
8 c2h6 h8 ch4 6 -1 -5 11.70 -1.17 -0.46
9 c2h6 h9 ch4 6 -1 -5 13.20 -1.13 -0.27
10 c2h6 h10 ch4 6 -1 -5 11.07 -1.23 -0.34
11 c2h6 h11 ch4 6 -1 -5 12.49 -1.19 -0.23
12 c2h6 h12 ch4 6 -1 -5 12.35 -1.06 -0.10
13 c2h6 h13 ch4 6 -1 -5 10.99 -1.24 -0.49
14 c2h6 h14 ch4 6 -1 -5 9.83 -1.34 -0.46
15 c2h6 h15 ch4 7 -1 -6 14.27 -1.20 0.16
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.45 -1.28
17 c2h6 r2 ch4 6 -1 -6 10.56 -0.91 -0.53
18 c2h6 r3 ch4 6 -1 -6 6.11 -1.76 -1.39
19 c2h6 r4 ch4 7 -1 -7 14.67 -1.23 -0.61
20 c2h6 r5 ch4 7 -1 -7 10.21 -1.94 -1.28
21 c2h6 r6 ch4 7 -1 -7 9.78 -2.20 -1.60
22 c2h6 r7 ch4 7 -1 -7 8.72 -1.99 -1.32
23 c2h6 r8 ch4 7 -1 -7 10.10 -2.13 -1.49
24 c2h6 r9 ch4 7 -1 -7 9.47 -2.18 -1.57
25 c2h6 r10 ch4 11 -1 -12 18.55 -3.03 -1.73
26 c2h6 r11 ch4 11 -1 -12 8.93 -3.17 -1.64
27 c2h6 r12 ch4 11 -1 -12 14.56 -3.55 -2.26
28 c2h6 r13 ch4 11 -1 -12 25.52 -2.40 -1.17
29 c2h6 r14 ch4 11 -1 -12 22.86 -2.47 -1.14
30 c2h6 r15 ch4 13 -1 -14 27.25 -2.95 -1.16
31 c2h6 r16 ch4 12 -1 -12 24.96 -2.71 -1.21
32 c2h6 c1 ch4 12 -1 -14 26.82 -2.68 -1.55
33 c2h6 c2 ch4 14 -1 -16 38.34 -4.09 -2.21
34 c2h6 c3 ch4 14 -1 -16 31.09 -4.45 -2.50
35 c2h6 c4 ch4 16 -1 -18 49.82 -4.28 -1.57
36 c2h6 c5 ch4 18 -1 -22 45.46 -5.68 -3.58
MD -2.04 -1.03
MAD 2.04 1.04
RMSD 2.36 1.31