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BSR36 results

Density functional: revTPSS0

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 -5.57 -2.34 -2.04
2 c2h6 h2 ch4 5 -1 -4 9.50 -4.54 -2.06 -1.86
3 c2h6 h3 ch4 5 -1 -4 11.09 -5.95 -2.54 -2.28
4 c2h6 h4 ch4 5 -1 -4 8.85 -4.79 -2.13 -1.85
5 c2h6 h5 ch4 5 -1 -4 8.64 -3.60 -1.74 -1.60
6 c2h6 h6 ch4 6 -1 -5 10.81 -4.55 -2.19 -2.00
7 c2h6 h7 ch4 6 -1 -5 12.74 -6.47 -2.69 -2.37
8 c2h6 h8 ch4 6 -1 -5 11.70 -5.52 -2.51 -2.26
9 c2h6 h9 ch4 6 -1 -5 13.20 -7.00 -2.98 -2.66
10 c2h6 h10 ch4 6 -1 -5 11.07 -6.82 -2.79 -2.37
11 c2h6 h11 ch4 6 -1 -5 12.49 -8.09 -3.31 -2.83
12 c2h6 h12 ch4 6 -1 -5 12.35 -7.54 -2.90 -2.50
13 c2h6 h13 ch4 6 -1 -5 10.99 -5.76 -2.54 -2.22
14 c2h6 h14 ch4 6 -1 -5 9.83 -5.85 -2.39 -1.97
15 c2h6 h15 ch4 7 -1 -6 14.27 -10.60 -3.91 -3.30
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.67 -1.36 -0.67
17 c2h6 r2 ch4 6 -1 -6 10.56 -3.65 -2.21 -1.38
18 c2h6 r3 ch4 6 -1 -6 6.11 -3.21 -2.07 -1.26
19 c2h6 r4 ch4 7 -1 -7 14.67 -5.38 -2.98 -2.06
20 c2h6 r5 ch4 7 -1 -7 10.21 -5.71 -3.00 -2.00
21 c2h6 r6 ch4 7 -1 -7 9.78 -4.77 -2.77 -1.82
22 c2h6 r7 ch4 7 -1 -7 8.72 -5.37 -2.79 -1.79
23 c2h6 r8 ch4 7 -1 -7 10.10 -5.02 -2.76 -1.81
24 c2h6 r9 ch4 7 -1 -7 9.47 -4.71 -2.69 -1.73
25 c2h6 r10 ch4 11 -1 -12 18.55 -9.15 -4.57 -2.55
26 c2h6 r11 ch4 11 -1 -12 8.93 -10.75 -5.58 -3.10
27 c2h6 r12 ch4 11 -1 -12 14.56 -8.95 -4.81 -2.92
28 c2h6 r13 ch4 11 -1 -12 25.52 -9.28 -5.04 -3.17
29 c2h6 r14 ch4 11 -1 -12 22.86 -9.54 -4.79 -2.77
30 c2h6 r15 ch4 13 -1 -14 27.25 -11.73 -5.62 -3.55
31 c2h6 r16 ch4 12 -1 -12 24.96 -10.50 -5.16 -3.95
32 c2h6 c1 ch4 12 -1 -14 26.82 -8.42 -4.93 -1.72
33 c2h6 c2 ch4 14 -1 -16 38.34 -14.01 -7.54 -3.99
34 c2h6 c3 ch4 14 -1 -16 31.09 -14.08 -7.28 -3.41
35 c2h6 c4 ch4 16 -1 -18 49.82 -18.01 -8.43 -4.56
36 c2h6 c5 ch4 18 -1 -22 45.46 -15.17 -9.26 -3.40
MD -7.55 -3.74 -2.44
MAD 7.55 3.74 2.44
RMSD 8.37 4.21 2.57