Density functional: PBE
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 | -5.12 | -2.28 | -1.76 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.96 | -1.79 | -1.43 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.73 | -2.75 | -2.21 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.20 | -1.86 | -1.41 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.99 | -1.37 | -1.12 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.80 | -1.73 | -1.41 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.93 | -2.61 | -2.05 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.79 | -2.15 | -1.72 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -6.63 | -3.10 | -2.50 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.26 | -2.71 | -2.04 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -7.92 | -3.73 | -2.89 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.38 | -3.33 | -2.57 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -5.03 | -2.20 | -1.69 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.13 | -2.09 | -1.49 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -11.29 | -5.53 | -4.26 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.84 | -1.49 | -1.13 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.66 | -2.36 | -1.73 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.13 | -2.04 | -1.55 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.22 | -3.09 | -2.32 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -5.91 | -3.46 | -2.67 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.46 | -2.60 | -1.98 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.45 | -3.11 | -2.34 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -4.74 | -2.66 | -2.01 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.47 | -2.59 | -1.97 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -9.86 | -5.70 | -4.19 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -9.80 | -5.16 | -3.25 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -8.44 | -4.68 | -3.36 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.39 | -5.59 | -4.14 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -10.03 | -5.78 | -4.19 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -11.99 | -6.51 | -4.79 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -9.69 | -4.96 | -3.80 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -11.03 | -7.86 | -5.62 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -15.78 | -9.99 | -7.31 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -16.42 | -10.32 | -7.30 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -20.35 | -11.82 | -8.71 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -18.46 | -13.03 | -9.09 |
| MD | -7.67 | -4.28 | -3.17 | |||||||
| MAD | 7.67 | 4.28 | 3.17 | |||||||
| RMSD | 8.85 | 5.19 | 3.79 | |||||||