Density functional: O3LYP
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 | -6.11 | -1.75 | -1.12 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.52 | -1.17 | -0.76 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -6.65 | -2.00 | -1.42 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.97 | -1.38 | -0.84 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.28 | -0.76 | -0.50 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.14 | -0.94 | -0.61 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -6.92 | -1.80 | -1.19 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -5.43 | -1.36 | -0.89 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -7.65 | -2.20 | -1.54 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -7.54 | -2.13 | -1.31 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -9.49 | -3.02 | -2.03 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -8.89 | -2.56 | -1.78 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -5.86 | -1.54 | -0.93 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -6.22 | -1.63 | -0.86 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -13.59 | -4.38 | -3.22 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.79 | -1.52 | -0.24 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.70 | -1.84 | -0.34 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.16 | -1.77 | -0.27 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.38 | -2.21 | -0.56 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.34 | -2.79 | -0.93 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.52 | -1.98 | -0.25 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.96 | -2.61 | -0.76 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -4.95 | -2.05 | -0.33 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.57 | -2.02 | -0.28 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -10.59 | -4.69 | -1.13 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -11.38 | -4.82 | -0.53 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.06 | -3.83 | -0.52 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.58 | -4.07 | -0.82 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -10.62 | -4.47 | -0.95 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -12.89 | -4.99 | -1.35 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -10.40 | -3.36 | -1.24 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -10.40 | -6.13 | -0.38 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -15.75 | -7.44 | -1.19 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -17.30 | -8.60 | -1.79 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -20.76 | -8.28 | -1.53 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -17.64 | -10.50 | -0.28 |
| MD | -8.28 | -3.29 | -0.96 | |||||||
| MAD | 8.28 | 3.29 | 0.96 | |||||||
| RMSD | 9.39 | 4.03 | 1.14 | |||||||