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BSR36 results

Density functional: PW6B95

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 -4.51 -2.32 -2.55
2 c2h6 h2 ch4 5 -1 -4 9.50 -3.82 -2.10 -2.30
3 c2h6 h3 ch4 5 -1 -4 11.09 -5.11 -2.79 -3.09
4 c2h6 h4 ch4 5 -1 -4 8.85 -3.89 -2.07 -2.24
5 c2h6 h5 ch4 5 -1 -4 8.64 -3.06 -1.75 -1.90
6 c2h6 h6 ch4 6 -1 -5 10.81 -3.87 -2.19 -2.38
7 c2h6 h7 ch4 6 -1 -5 12.74 -5.45 -2.83 -3.12
8 c2h6 h8 ch4 6 -1 -5 11.70 -4.65 -2.55 -2.78
9 c2h6 h9 ch4 6 -1 -5 13.20 -5.99 -3.23 -3.56
10 c2h6 h10 ch4 6 -1 -5 11.07 -5.49 -2.75 -2.99
11 c2h6 h11 ch4 6 -1 -5 12.49 -6.72 -3.49 -3.82
12 c2h6 h12 ch4 6 -1 -5 12.35 -6.04 -2.86 -3.23
13 c2h6 h13 ch4 6 -1 -5 10.99 -4.75 -2.53 -2.72
14 c2h6 h14 ch4 6 -1 -5 9.83 -4.77 -2.40 -2.53
15 c2h6 h15 ch4 7 -1 -6 14.27 -8.66 -4.06 -4.62
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.07 -0.91 -0.54
17 c2h6 r2 ch4 6 -1 -6 10.56 -2.80 -1.84 -1.56
18 c2h6 r3 ch4 6 -1 -6 6.11 -2.34 -1.60 -1.26
19 c2h6 r4 ch4 7 -1 -7 14.67 -4.38 -2.75 -2.53
20 c2h6 r5 ch4 7 -1 -7 10.21 -4.42 -2.62 -2.38
21 c2h6 r6 ch4 7 -1 -7 9.78 -3.68 -2.35 -2.02
22 c2h6 r7 ch4 7 -1 -7 8.72 -3.89 -2.17 -1.90
23 c2h6 r8 ch4 7 -1 -7 10.10 -3.82 -2.31 -2.02
24 c2h6 r9 ch4 7 -1 -7 9.47 -3.72 -2.38 -2.04
25 c2h6 r10 ch4 11 -1 -12 18.55 -7.12 -4.04 -3.38
26 c2h6 r11 ch4 11 -1 -12 8.93 -7.85 -4.46 -3.54
27 c2h6 r12 ch4 11 -1 -12 14.56 -7.01 -4.24 -3.54
28 c2h6 r13 ch4 11 -1 -12 25.52 -7.63 -4.72 -4.15
29 c2h6 r14 ch4 11 -1 -12 22.86 -7.57 -4.36 -3.74
30 c2h6 r15 ch4 13 -1 -14 27.25 -9.67 -5.47 -4.95
31 c2h6 r16 ch4 12 -1 -12 24.96 -8.74 -4.99 -4.93
32 c2h6 c1 ch4 12 -1 -14 26.82 -6.85 -4.62 -3.18
33 c2h6 c2 ch4 14 -1 -16 38.34 -11.62 -7.28 -6.01
34 c2h6 c3 ch4 14 -1 -16 31.09 -11.01 -6.50 -5.06
35 c2h6 c4 ch4 16 -1 -18 49.82 -15.47 -8.91 -7.80
36 c2h6 c5 ch4 18 -1 -22 45.46 -11.58 -7.75 -4.99
MD -6.08 -3.50 -3.20
MAD 6.08 3.50 3.20
RMSD 6.78 3.94 3.50