Density functional: B3LYP
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 | -7.32 | -2.68 | -1.90 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.64 | -2.10 | -1.58 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -8.05 | -3.12 | -2.35 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -6.07 | -2.27 | -1.60 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.20 | -1.57 | -1.23 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.31 | -1.96 | -1.54 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -8.43 | -3.03 | -2.22 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -6.77 | -2.50 | -1.89 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -9.27 | -3.51 | -2.64 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -8.97 | -3.23 | -2.22 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -11.25 | -4.39 | -3.12 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -10.47 | -3.80 | -2.73 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -7.21 | -2.65 | -1.89 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -7.53 | -2.67 | -1.76 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -15.98 | -6.34 | -4.63 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.98 | -2.62 | -1.74 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -5.00 | -2.99 | -1.77 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.78 | -3.24 | -2.14 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.17 | -3.79 | -2.38 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -8.54 | -4.72 | -3.18 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.63 | -3.87 | -2.56 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.99 | -4.37 | -2.86 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -7.05 | -3.92 | -2.58 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.65 | -3.87 | -2.54 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -13.82 | -7.47 | -4.54 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -13.89 | -6.81 | -3.20 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.97 | -6.32 | -3.71 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.67 | -6.81 | -4.09 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -13.54 | -6.95 | -3.98 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -16.37 | -7.94 | -4.76 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -13.34 | -5.90 | -3.92 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -14.72 | -10.02 | -5.52 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -21.21 | -12.29 | -7.18 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -22.39 | -13.02 | -7.29 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -27.65 | -14.36 | -8.64 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -24.56 | -16.71 | -8.76 |
| MD | -10.70 | -5.38 | -3.35 | |||||||
| MAD | 10.70 | 5.38 | 3.35 | |||||||
| RMSD | 12.19 | 6.51 | 3.87 | |||||||