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BSR36 results

Density functional: revTPSSh

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 -5.69 -2.21 -1.88
2 c2h6 h2 ch4 5 -1 -4 9.50 -4.65 -1.97 -1.77
3 c2h6 h3 ch4 5 -1 -4 11.09 -6.09 -2.40 -2.11
4 c2h6 h4 ch4 5 -1 -4 8.85 -4.89 -2.02 -1.73
5 c2h6 h5 ch4 5 -1 -4 8.64 -3.70 -1.69 -1.56
6 c2h6 h6 ch4 6 -1 -5 10.81 -4.68 -2.13 -1.96
7 c2h6 h7 ch4 6 -1 -5 12.74 -6.61 -2.53 -2.21
8 c2h6 h8 ch4 6 -1 -5 11.70 -5.65 -2.40 -2.16
9 c2h6 h9 ch4 6 -1 -5 13.20 -7.15 -2.81 -2.48
10 c2h6 h10 ch4 6 -1 -5 11.07 -6.95 -2.62 -2.17
11 c2h6 h11 ch4 6 -1 -5 12.49 -8.23 -3.08 -2.55
12 c2h6 h12 ch4 6 -1 -5 12.35 -7.71 -2.69 -2.27
13 c2h6 h13 ch4 6 -1 -5 10.99 -5.88 -2.42 -2.09
14 c2h6 h14 ch4 6 -1 -5 9.83 -5.91 -2.19 -1.77
15 c2h6 h15 ch4 7 -1 -6 14.27 -10.75 -3.47 -2.84
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.31 -1.02 -0.30
17 c2h6 r2 ch4 6 -1 -6 10.56 -3.70 -2.17 -1.31
18 c2h6 r3 ch4 6 -1 -6 6.11 -2.92 -1.74 -0.90
19 c2h6 r4 ch4 7 -1 -7 14.67 -5.48 -2.90 -1.97
20 c2h6 r5 ch4 7 -1 -7 10.21 -5.48 -2.58 -1.55
21 c2h6 r6 ch4 7 -1 -7 9.78 -4.53 -2.42 -1.45
22 c2h6 r7 ch4 7 -1 -7 8.72 -5.15 -2.40 -1.36
23 c2h6 r8 ch4 7 -1 -7 10.10 -4.80 -2.40 -1.44
24 c2h6 r9 ch4 7 -1 -7 9.47 -4.45 -2.31 -1.34
25 c2h6 r10 ch4 11 -1 -12 18.55 -8.91 -4.03 -1.98
26 c2h6 r11 ch4 11 -1 -12 8.93 -10.54 -5.06 -2.55
27 c2h6 r12 ch4 11 -1 -12 14.56 -8.66 -4.28 -2.39
28 c2h6 r13 ch4 11 -1 -12 25.52 -9.42 -4.90 -3.02
29 c2h6 r14 ch4 11 -1 -12 22.86 -9.63 -4.57 -2.53
30 c2h6 r15 ch4 13 -1 -14 27.25 -11.84 -5.33 -3.24
31 c2h6 r16 ch4 12 -1 -12 24.96 -10.71 -4.99 -3.80
32 c2h6 c1 ch4 12 -1 -14 26.82 -8.23 -4.57 -1.26
33 c2h6 c2 ch4 14 -1 -16 38.34 -14.06 -7.17 -3.58
34 c2h6 c3 ch4 14 -1 -16 31.09 -13.98 -6.75 -2.78
35 c2h6 c4 ch4 16 -1 -18 49.82 -18.02 -7.79 -3.90
36 c2h6 c5 ch4 18 -1 -22 45.46 -15.00 -8.81 -2.85
MD -7.54 -3.47 -2.14
MAD 7.54 3.47 2.14
RMSD 8.37 3.92 2.28