Density functional: τHCTH
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 | -9.37 | -4.02 | -2.03 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -7.16 | -3.15 | -1.64 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -10.30 | -4.60 | -2.42 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -7.73 | -3.38 | -1.70 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -5.27 | -2.36 | -1.23 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -6.64 | -2.96 | -1.54 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -10.65 | -4.48 | -2.30 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -8.58 | -3.77 | -1.97 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -11.86 | -5.25 | -2.78 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -11.42 | -4.82 | -2.41 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -14.44 | -6.43 | -3.34 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -13.41 | -5.61 | -3.01 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -9.13 | -3.96 | -2.00 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -9.45 | -3.98 | -1.84 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -20.49 | -9.04 | -4.97 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -3.58 | -3.67 | -1.17 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -6.51 | -4.57 | -1.48 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -5.83 | -4.68 | -1.53 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -9.23 | -5.77 | -2.10 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -10.66 | -6.82 | -2.56 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -8.10 | -5.68 | -1.87 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -9.97 | -6.35 | -2.35 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -8.67 | -5.75 | -1.95 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -8.06 | -5.61 | -1.79 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -17.19 | -10.86 | -3.58 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -17.61 | -10.41 | -2.76 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -14.93 | -9.58 | -3.06 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -16.13 | -10.28 | -3.44 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -17.20 | -10.47 | -3.37 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -20.64 | -11.87 | -4.17 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -16.86 | -8.94 | -3.71 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -17.87 | -13.81 | -2.99 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -26.65 | -17.90 | -5.25 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -28.18 | -18.67 | -5.52 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -33.83 | -20.29 | -5.81 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -30.49 | -23.94 | -5.29 |
| MD | -13.45 | -7.88 | -2.80 | |||||||
| MAD | 13.45 | 7.88 | 2.80 | |||||||
| RMSD | 15.28 | 9.45 | 3.07 | |||||||