Density functional: HSE03
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 | -5.16 | -2.37 | -2.09 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.08 | -1.92 | -1.74 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.71 | -2.76 | -2.53 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.31 | -2.00 | -1.75 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.11 | -1.47 | -1.34 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.94 | -1.85 | -1.69 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.95 | -2.66 | -2.38 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.94 | -2.31 | -2.09 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -6.69 | -3.20 | -2.91 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.32 | -2.84 | -2.45 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -7.91 | -3.79 | -3.35 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.29 | -3.25 | -2.91 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -5.18 | -2.38 | -2.09 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.30 | -2.28 | -1.90 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -11.02 | -5.16 | -4.68 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.74 | -2.51 | -1.77 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.97 | -2.73 | -1.88 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.06 | -3.10 | -2.24 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.55 | -3.46 | -2.53 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.71 | -4.38 | -3.35 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.42 | -3.70 | -2.71 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -6.28 | -4.06 | -3.03 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.65 | -3.71 | -2.72 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.40 | -3.67 | -2.67 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -10.68 | -6.73 | -4.66 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.76 | -6.31 | -3.80 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.69 | -6.12 | -4.17 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.85 | -6.16 | -4.26 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -10.33 | -6.22 | -4.17 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -12.34 | -7.02 | -4.94 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -10.11 | -5.43 | -4.24 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -11.13 | -8.16 | -4.82 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -16.51 | -10.92 | -7.29 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -17.10 | -11.24 | -7.31 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -20.34 | -12.00 | -8.08 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -19.81 | -14.76 | -8.68 |
| MD | -8.09 | -4.80 | -3.48 | |||||||
| MAD | 8.09 | 4.80 | 3.48 | |||||||
| RMSD | 9.25 | 5.73 | 3.94 | |||||||