Density functional: HISS
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 | -4.86 | -2.41 | -2.30 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.89 | -2.00 | -1.91 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.33 | -2.76 | -2.70 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.10 | -2.07 | -1.94 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.98 | -1.55 | -1.47 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.78 | -1.95 | -1.83 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.63 | -2.74 | -2.60 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.71 | -2.40 | -2.28 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -6.28 | -3.21 | -3.10 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -5.98 | -2.90 | -2.71 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -7.39 | -3.78 | -3.60 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -6.78 | -3.25 | -3.11 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -4.95 | -2.48 | -2.31 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.11 | -2.42 | -2.19 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -10.20 | -5.10 | -4.92 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.95 | -2.69 | -2.13 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.69 | -2.57 | -1.94 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.17 | -3.28 | -2.62 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.19 | -3.32 | -2.63 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.59 | -4.50 | -3.77 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.47 | -3.90 | -3.15 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -6.18 | -4.19 | -3.43 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.64 | -3.88 | -3.14 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.47 | -3.88 | -3.13 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -10.28 | -6.69 | -5.09 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.68 | -6.61 | -4.68 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.67 | -6.39 | -4.85 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.18 | -5.85 | -4.34 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -9.61 | -5.90 | -4.31 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -11.56 | -6.76 | -5.15 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -9.56 | -5.38 | -4.46 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -10.20 | -7.42 | -4.84 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -15.20 | -10.11 | -7.29 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -15.79 | -10.45 | -7.42 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -18.80 | -11.30 | -8.20 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -18.17 | -13.41 | -8.53 |
| MD | -7.67 | -4.71 | -3.72 | |||||||
| MAD | 7.67 | 4.71 | 3.72 | |||||||
| RMSD | 8.68 | 5.50 | 4.14 | |||||||