Density functional: PBE0
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 | -5.06 | -2.11 | -1.93 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.98 | -1.71 | -1.60 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.59 | -2.48 | -2.33 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.21 | -1.77 | -1.60 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.03 | -1.32 | -1.25 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.83 | -1.66 | -1.57 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.90 | -2.43 | -2.25 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.81 | -2.05 | -1.91 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -6.50 | -2.82 | -2.64 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.22 | -2.53 | -2.26 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -7.73 | -3.37 | -3.05 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.18 | -2.93 | -2.68 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -5.06 | -2.11 | -1.91 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.24 | -2.05 | -1.79 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -10.85 | -4.74 | -4.33 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.19 | -1.90 | -1.46 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.56 | -2.22 | -1.70 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.46 | -2.40 | -1.90 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.11 | -2.89 | -2.32 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.07 | -3.57 | -2.95 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.79 | -2.93 | -2.35 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.64 | -3.25 | -2.63 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.03 | -2.93 | -2.36 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.82 | -2.94 | -2.37 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -9.86 | -5.62 | -4.34 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.17 | -5.37 | -3.78 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -8.84 | -4.99 | -3.83 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.10 | -5.17 | -3.99 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -9.70 | -5.31 | -4.03 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -11.71 | -6.05 | -4.74 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -9.59 | -4.67 | -3.93 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -10.45 | -7.19 | -5.12 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -15.06 | -9.06 | -6.82 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -15.71 | -9.40 | -6.88 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -19.52 | -10.67 | -8.24 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -17.50 | -11.96 | -8.19 |
| MD | -7.59 | -4.07 | -3.25 | |||||||
| MAD | 7.59 | 4.07 | 3.25 | |||||||
| RMSD | 8.64 | 4.85 | 3.73 | |||||||