Density functional: τHCTHhyb
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 | -6.29 | -2.50 | -1.82 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.93 | -2.00 | -1.56 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -6.89 | -2.84 | -2.18 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.27 | -2.15 | -1.58 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.75 | -1.54 | -1.26 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.75 | -1.94 | -1.59 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -7.26 | -2.79 | -2.13 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -5.98 | -2.42 | -1.91 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -8.04 | -3.28 | -2.55 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -7.70 | -3.00 | -2.13 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -9.58 | -3.95 | -2.88 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -8.90 | -3.40 | -2.55 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.27 | -2.51 | -1.87 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -6.52 | -2.53 | -1.75 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -13.36 | -5.35 | -4.04 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.75 | -2.53 | -1.32 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.53 | -2.93 | -1.50 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.37 | -3.18 | -1.76 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -6.44 | -3.69 | -2.10 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -7.53 | -4.47 | -2.65 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.98 | -3.80 | -2.15 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.05 | -4.15 | -2.38 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.34 | -3.84 | -2.19 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.96 | -3.77 | -2.10 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -12.09 | -6.99 | -3.62 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -12.01 | -6.40 | -2.41 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -10.66 | -6.16 | -3.06 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -11.30 | -6.52 | -3.45 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -11.90 | -6.57 | -3.25 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -14.31 | -7.45 | -3.99 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -11.91 | -5.74 | -3.71 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -12.74 | -9.12 | -3.71 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -18.93 | -11.76 | -5.84 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -19.67 | -12.20 | -5.76 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -23.81 | -12.99 | -6.56 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -22.17 | -16.10 | -6.58 |
| MD | -9.39 | -5.07 | -2.83 | |||||||
| MAD | 9.39 | 5.07 | 2.83 | |||||||
| RMSD | 10.69 | 6.12 | 3.16 | |||||||