Density functional: PBEh1PBE
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 | -4.97 | -2.06 | -1.89 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.91 | -1.67 | -1.55 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.48 | -2.41 | -2.29 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.14 | -1.74 | -1.56 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.97 | -1.27 | -1.19 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.77 | -1.61 | -1.49 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.72 | -2.29 | -2.12 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.74 | -2.00 | -1.86 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -6.42 | -2.78 | -2.62 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.10 | -2.47 | -2.20 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -7.61 | -3.31 | -3.03 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.02 | -2.81 | -2.61 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -4.98 | -2.07 | -1.86 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.12 | -1.98 | -1.67 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -10.59 | -4.49 | -4.23 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.43 | -2.18 | -1.43 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.66 | -2.36 | -1.54 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.68 | -2.68 | -1.83 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.17 | -3.00 | -2.11 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.23 | -3.80 | -2.84 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.98 | -3.19 | -2.23 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.83 | -3.52 | -2.53 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.21 | -3.19 | -2.24 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.97 | -3.16 | -2.19 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -9.95 | -5.83 | -3.81 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.12 | -5.48 | -3.02 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.02 | -5.30 | -3.36 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.17 | -5.33 | -3.47 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -9.67 | -5.39 | -3.40 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -11.62 | -6.09 | -4.08 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -9.57 | -4.71 | -3.60 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -10.23 | -7.13 | -3.81 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -15.34 | -9.51 | -5.95 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -15.97 | -9.85 | -6.00 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -19.07 | -10.40 | -6.57 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -18.21 | -12.94 | -6.81 |
| MD | -7.60 | -4.17 | -2.92 | |||||||
| MAD | 7.60 | 4.17 | 2.92 | |||||||
| RMSD | 8.66 | 4.99 | 3.26 | |||||||