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BSR36 results

Density functional: MPW1KCIS

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 -6.53 -1.69 -0.49
2 c2h6 h2 ch4 5 -1 -4 9.50 -4.95 -1.23 -0.41
3 c2h6 h3 ch4 5 -1 -4 11.09 -7.21 -2.02 -0.77
4 c2h6 h4 ch4 5 -1 -4 8.85 -5.35 -1.40 -0.39
5 c2h6 h5 ch4 5 -1 -4 8.64 -3.60 -0.82 -0.27
6 c2h6 h6 ch4 6 -1 -5 10.81 -4.55 -1.03 -0.35
7 c2h6 h7 ch4 6 -1 -5 12.74 -7.39 -1.74 -0.51
8 c2h6 h8 ch4 6 -1 -5 11.70 -5.94 -1.45 -0.49
9 c2h6 h9 ch4 6 -1 -5 13.20 -8.34 -2.29 -0.90
10 c2h6 h10 ch4 6 -1 -5 11.07 -8.02 -2.07 -0.56
11 c2h6 h11 ch4 6 -1 -5 12.49 -10.20 -3.02 -1.09
12 c2h6 h12 ch4 6 -1 -5 12.35 -9.40 -2.39 -0.82
13 c2h6 h13 ch4 6 -1 -5 10.99 -6.36 -1.62 -0.47
14 c2h6 h14 ch4 6 -1 -5 9.83 -6.61 -1.67 -0.29
15 c2h6 h15 ch4 7 -1 -6 14.27 -14.54 -4.31 -1.83
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.94 -1.77 -0.09
17 c2h6 r2 ch4 6 -1 -6 10.56 -4.02 -2.07 0.00
18 c2h6 r3 ch4 6 -1 -6 6.11 -3.46 -2.07 -0.05
19 c2h6 r4 ch4 7 -1 -7 14.67 -5.91 -2.52 -0.15
20 c2h6 r5 ch4 7 -1 -7 10.21 -6.91 -3.12 -0.41
21 c2h6 r6 ch4 7 -1 -7 9.78 -5.04 -2.43 -0.03
22 c2h6 r7 ch4 7 -1 -7 8.72 -6.43 -2.86 -0.27
23 c2h6 r8 ch4 7 -1 -7 10.10 -5.43 -2.41 -0.01
24 c2h6 r9 ch4 7 -1 -7 9.47 -5.03 -2.41 0.00
25 c2h6 r10 ch4 11 -1 -12 18.55 -11.14 -4.96 -0.09
26 c2h6 r11 ch4 11 -1 -12 8.93 -11.69 -4.98 0.60
27 c2h6 r12 ch4 11 -1 -12 14.56 -9.65 -4.29 0.07
28 c2h6 r13 ch4 11 -1 -12 25.52 -10.36 -4.57 -0.08
29 c2h6 r14 ch4 11 -1 -12 22.86 -11.22 -4.73 0.06
30 c2h6 r15 ch4 13 -1 -14 27.25 -13.68 -5.35 -0.20
31 c2h6 r16 ch4 12 -1 -12 24.96 -11.32 -3.73 -0.54
32 c2h6 c1 ch4 12 -1 -14 26.82 -11.02 -6.79 0.82
33 c2h6 c2 ch4 14 -1 -16 38.34 -17.43 -8.76 -0.22
34 c2h6 c3 ch4 14 -1 -16 31.09 -18.73 -9.69 -0.43
35 c2h6 c4 ch4 16 -1 -18 49.82 -22.29 -9.08 0.40
36 c2h6 c5 ch4 18 -1 -22 45.46 -19.39 -12.43 0.76
MD -8.92 -3.61 -0.26
MAD 8.92 3.61 0.41
RMSD 10.11 4.49 0.56