Density functional: TPSS0
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 | -7.00 | -3.27 | -2.78 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.64 | -2.78 | -2.46 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -7.66 | -3.71 | -3.23 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.93 | -2.86 | -2.44 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.51 | -2.37 | -2.17 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.64 | -2.93 | -2.67 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -8.29 | -3.93 | -3.43 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -6.81 | -3.35 | -2.98 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -8.88 | -4.24 | -3.70 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -8.53 | -3.88 | -3.25 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -10.32 | -4.79 | -3.99 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -9.72 | -4.35 | -3.68 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -7.09 | -3.39 | -2.92 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -7.32 | -3.36 | -2.78 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -13.84 | -6.12 | -5.00 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.59 | -2.24 | -1.62 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.82 | -3.17 | -2.32 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.44 | -3.13 | -2.38 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -6.98 | -4.22 | -3.25 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -7.67 | -4.54 | -3.50 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.23 | -3.94 | -3.04 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.13 | -4.16 | -3.12 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.60 | -4.01 | -3.10 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.25 | -3.94 | -3.03 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -12.40 | -7.16 | -5.14 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -13.26 | -7.40 | -4.89 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.44 | -6.74 | -4.95 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.05 | -7.23 | -5.33 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -12.51 | -7.09 | -5.04 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -15.29 | -8.33 | -6.17 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -13.12 | -7.04 | -5.71 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -12.32 | -8.39 | -5.19 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -18.76 | -11.40 | -7.81 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -18.94 | -11.20 | -7.17 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -24.65 | -13.74 | -9.78 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -20.87 | -14.22 | -8.57 |
| MD | -9.87 | -5.52 | -4.13 | |||||||
| MAD | 9.87 | 5.52 | 4.13 | |||||||
| RMSD | 11.05 | 6.31 | 4.53 | |||||||