Density functional: HSE06
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 | -2.89 | -2.33 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.91 | -2.31 | -1.86 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.49 | -3.32 | -2.76 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.14 | -2.41 | -1.91 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.97 | -1.76 | -1.41 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.76 | -2.22 | -1.76 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.71 | -3.24 | -2.58 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.73 | -2.78 | -2.22 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -6.43 | -3.84 | -3.14 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.10 | -3.47 | -2.73 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -7.63 | -4.56 | -3.70 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.04 | -4.07 | -3.23 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -4.98 | -2.87 | -2.26 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.11 | -2.84 | -2.09 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -10.63 | -6.49 | -5.17 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.50 | -2.13 | -1.81 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.72 | -2.74 | -2.07 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.76 | -2.81 | -2.33 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.23 | -3.63 | -2.76 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.32 | -4.40 | -3.60 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.06 | -3.51 | -2.85 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.93 | -4.06 | -3.27 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.29 | -3.60 | -2.88 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.05 | -3.49 | -2.81 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -10.10 | -6.85 | -5.11 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.25 | -6.77 | -4.47 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.15 | -6.20 | -4.52 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.30 | -6.41 | -4.66 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -9.81 | -6.60 | -4.69 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -11.74 | -7.56 | -5.43 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -9.63 | -6.04 | -4.54 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -10.43 | -8.06 | -5.58 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -15.59 | -11.25 | -8.12 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -16.24 | -11.69 | -8.31 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -19.24 | -12.84 | -9.02 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -18.62 | -14.48 | -9.92 |
| MD | -7.68 | -5.12 | -3.83 | |||||||
| MAD | 7.68 | 5.12 | 3.83 | |||||||
| RMSD | 8.77 | 6.01 | 4.38 | |||||||