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BSR36 results

Density functional: XLYP

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 -8.33 -2.71 -0.75
2 c2h6 h2 ch4 5 -1 -4 9.50 -6.33 -2.11 -0.64
3 c2h6 h3 ch4 5 -1 -4 11.09 -9.15 -3.14 -1.03
4 c2h6 h4 ch4 5 -1 -4 8.85 -6.88 -2.30 -0.65
5 c2h6 h5 ch4 5 -1 -4 8.64 -4.62 -1.53 -0.45
6 c2h6 h6 ch4 6 -1 -5 10.81 -5.81 -1.91 -0.56
7 c2h6 h7 ch4 6 -1 -5 12.74 -9.53 -3.03 -0.90
8 c2h6 h8 ch4 6 -1 -5 11.70 -7.61 -2.53 -0.79
9 c2h6 h9 ch4 6 -1 -5 13.20 -10.49 -3.54 -1.14
10 c2h6 h10 ch4 6 -1 -5 11.07 -10.17 -3.24 -0.84
11 c2h6 h11 ch4 6 -1 -5 12.49 -12.87 -4.45 -1.40
12 c2h6 h12 ch4 6 -1 -5 12.35 -12.04 -3.85 -1.27
13 c2h6 h13 ch4 6 -1 -5 10.99 -8.09 -2.65 -0.72
14 c2h6 h14 ch4 6 -1 -5 9.83 -8.43 -2.68 -0.54
15 c2h6 h15 ch4 7 -1 -6 14.27 -18.34 -6.34 -2.32
16 c2h6 r1 ch4 5 -1 -5 2.24 -3.05 -3.11 -0.70
17 c2h6 r2 ch4 6 -1 -6 10.56 -5.82 -3.76 -0.74
18 c2h6 r3 ch4 6 -1 -6 6.11 -5.09 -3.82 -0.80
19 c2h6 r4 ch4 7 -1 -7 14.67 -8.23 -4.56 -0.97
20 c2h6 r5 ch4 7 -1 -7 10.21 -9.40 -5.31 -1.20
21 c2h6 r6 ch4 7 -1 -7 9.78 -7.12 -4.50 -0.84
22 c2h6 r7 ch4 7 -1 -7 8.72 -8.81 -4.97 -1.08
23 c2h6 r8 ch4 7 -1 -7 10.10 -7.69 -4.56 -0.90
24 c2h6 r9 ch4 7 -1 -7 9.47 -7.13 -4.49 -0.82
25 c2h6 r10 ch4 11 -1 -12 18.55 -15.59 -8.89 -1.75
26 c2h6 r11 ch4 11 -1 -12 8.93 -15.42 -7.87 -0.15
27 c2h6 r12 ch4 11 -1 -12 14.56 -13.06 -7.36 -0.97
28 c2h6 r13 ch4 11 -1 -12 25.52 -14.66 -8.46 -1.76
29 c2h6 r14 ch4 11 -1 -12 22.86 -15.63 -8.52 -1.52
30 c2h6 r15 ch4 13 -1 -14 27.25 -18.74 -9.49 -1.90
31 c2h6 r16 ch4 12 -1 -12 24.96 -15.11 -6.74 -1.64
32 c2h6 c1 ch4 12 -1 -14 26.82 -16.97 -12.65 -2.00
33 c2h6 c2 ch4 14 -1 -16 38.34 -24.47 -15.20 -2.80
34 c2h6 c3 ch4 14 -1 -16 31.09 -25.89 -15.89 -2.85
35 c2h6 c4 ch4 16 -1 -18 49.82 -31.78 -17.44 -3.28
36 c2h6 c5 ch4 18 -1 -22 45.46 -28.60 -21.63 -3.23
MD -12.14 -6.26 -1.27
MAD 12.14 6.26 1.27
RMSD 13.92 7.86 1.49