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BSR36 results

Density functional: OLYP

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 -11.52 -2.95 -0.46
2 c2h6 h2 ch4 5 -1 -4 9.50 -8.47 -2.25 -0.28
3 c2h6 h3 ch4 5 -1 -4 11.09 -12.40 -3.38 -0.59
4 c2h6 h4 ch4 5 -1 -4 8.85 -9.44 -2.45 -0.35
5 c2h6 h5 ch4 5 -1 -4 8.64 -5.95 -1.63 -0.11
6 c2h6 h6 ch4 6 -1 -5 10.81 -7.48 -2.03 -0.13
7 c2h6 h7 ch4 6 -1 -5 12.74 -12.90 -3.20 -0.35
8 c2h6 h8 ch4 6 -1 -5 11.70 -10.09 -2.69 -0.33
9 c2h6 h9 ch4 6 -1 -5 13.20 -14.14 -3.77 -0.59
10 c2h6 h10 ch4 6 -1 -5 11.07 -14.15 -3.46 -0.48
11 c2h6 h11 ch4 6 -1 -5 12.49 -17.82 -4.67 -0.87
12 c2h6 h12 ch4 6 -1 -5 12.35 -16.61 -4.01 -0.66
13 c2h6 h13 ch4 6 -1 -5 10.99 -11.01 -2.81 -0.33
14 c2h6 h14 ch4 6 -1 -5 9.83 -11.74 -2.78 -0.20
15 c2h6 h15 ch4 7 -1 -6 14.27 -25.46 -6.39 -1.31
16 c2h6 r1 ch4 5 -1 -5 2.24 -1.11 -1.80 0.38
17 c2h6 r2 ch4 6 -1 -6 10.56 -5.62 -2.73 0.30
18 c2h6 r3 ch4 6 -1 -6 6.11 -3.65 -2.58 0.40
19 c2h6 r4 ch4 7 -1 -7 14.67 -8.72 -3.56 0.25
20 c2h6 r5 ch4 7 -1 -7 10.21 -9.45 -4.03 0.28
21 c2h6 r6 ch4 7 -1 -7 9.78 -6.20 -3.31 0.47
22 c2h6 r7 ch4 7 -1 -7 8.72 -8.80 -3.68 0.32
23 c2h6 r8 ch4 7 -1 -7 10.10 -7.08 -3.38 0.46
24 c2h6 r9 ch4 7 -1 -7 9.47 -6.23 -3.29 0.50
25 c2h6 r10 ch4 11 -1 -12 18.55 -15.69 -6.37 0.81
26 c2h6 r11 ch4 11 -1 -12 8.93 -18.07 -6.13 1.08
27 c2h6 r12 ch4 11 -1 -12 14.56 -13.05 -5.50 0.88
28 c2h6 r13 ch4 11 -1 -12 25.52 -14.95 -6.31 0.63
29 c2h6 r14 ch4 11 -1 -12 22.86 -16.67 -6.29 0.77
30 c2h6 r15 ch4 13 -1 -14 27.25 -20.93 -7.33 0.59
31 c2h6 r16 ch4 12 -1 -12 24.96 -17.73 -5.82 0.02
32 c2h6 c1 ch4 12 -1 -14 26.82 -14.10 -7.95 2.07
33 c2h6 c2 ch4 14 -1 -16 38.34 -23.69 -10.61 1.84
34 c2h6 c3 ch4 14 -1 -16 31.09 -26.59 -10.88 1.68
35 c2h6 c4 ch4 16 -1 -18 49.82 -32.98 -12.85 2.04
36 c2h6 c5 ch4 18 -1 -22 45.46 -23.14 -13.43 3.73
MD -13.43 -4.90 0.35
MAD 13.43 4.90 0.74
RMSD 15.10 5.73 1.03