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BSR36 results

Density functional: mPW1PW91

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 -6.37 -2.31 -1.88
2 c2h6 h2 ch4 5 -1 -4 9.50 -5.00 -1.90 -1.62
3 c2h6 h3 ch4 5 -1 -4 11.09 -7.00 -2.69 -2.30
4 c2h6 h4 ch4 5 -1 -4 8.85 -5.33 -1.99 -1.61
5 c2h6 h5 ch4 5 -1 -4 8.64 -3.91 -1.58 -1.41
6 c2h6 h6 ch4 6 -1 -5 10.81 -4.90 -1.95 -1.72
7 c2h6 h7 ch4 6 -1 -5 12.74 -7.49 -2.74 -2.31
8 c2h6 h8 ch4 6 -1 -5 11.70 -6.03 -2.27 -1.94
9 c2h6 h9 ch4 6 -1 -5 13.20 -8.10 -3.05 -2.59
10 c2h6 h10 ch4 6 -1 -5 11.07 -7.80 -2.76 -2.18
11 c2h6 h11 ch4 6 -1 -5 12.49 -9.64 -3.63 -2.92
12 c2h6 h12 ch4 6 -1 -5 12.35 -9.04 -3.19 -2.62
13 c2h6 h13 ch4 6 -1 -5 10.99 -6.36 -2.34 -1.90
14 c2h6 h14 ch4 6 -1 -5 9.83 -6.66 -2.37 -1.80
15 c2h6 h15 ch4 7 -1 -6 14.27 -13.30 -4.84 -3.95
16 c2h6 r1 ch4 5 -1 -5 2.24 -2.45 -2.13 -1.31
17 c2h6 r2 ch4 6 -1 -6 10.56 -4.18 -2.41 -1.41
18 c2h6 r3 ch4 6 -1 -6 6.11 -4.03 -2.67 -1.71
19 c2h6 r4 ch4 7 -1 -7 14.67 -6.08 -3.10 -1.99
20 c2h6 r5 ch4 7 -1 -7 10.21 -7.13 -3.77 -2.56
21 c2h6 r6 ch4 7 -1 -7 9.78 -5.58 -3.14 -2.02
22 c2h6 r7 ch4 7 -1 -7 8.72 -6.64 -3.46 -2.24
23 c2h6 r8 ch4 7 -1 -7 10.10 -5.94 -3.18 -2.06
24 c2h6 r9 ch4 7 -1 -7 9.47 -5.63 -3.17 -2.04
25 c2h6 r10 ch4 11 -1 -12 18.55 -11.47 -5.86 -3.46
26 c2h6 r11 ch4 11 -1 -12 8.93 -11.86 -5.57 -2.60
27 c2h6 r12 ch4 11 -1 -12 14.56 -10.23 -5.20 -3.00
28 c2h6 r13 ch4 11 -1 -12 25.52 -10.59 -5.39 -3.18
29 c2h6 r14 ch4 11 -1 -12 22.86 -11.26 -5.42 -3.03
30 c2h6 r15 ch4 13 -1 -14 27.25 -13.76 -6.28 -3.79
31 c2h6 r16 ch4 12 -1 -12 24.96 -11.57 -4.98 -3.53
32 c2h6 c1 ch4 12 -1 -14 26.82 -11.40 -7.22 -3.38
33 c2h6 c2 ch4 14 -1 -16 38.34 -17.17 -9.26 -5.05
34 c2h6 c3 ch4 14 -1 -16 31.09 -17.96 -9.65 -4.98
35 c2h6 c4 ch4 16 -1 -18 49.82 -22.58 -10.82 -6.24
36 c2h6 c5 ch4 18 -1 -22 45.46 -19.32 -12.29 -5.41
MD -8.99 -4.29 -2.72
MAD 8.99 4.29 2.72
RMSD 10.11 5.03 2.96