Density functional: TPSS1KCIS
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 | -7.41 | -3.02 | -2.11 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.88 | -2.51 | -1.89 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -8.15 | -3.44 | -2.54 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -6.22 | -2.63 | -1.85 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.49 | -1.97 | -1.56 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.67 | -2.47 | -1.96 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -8.57 | -3.44 | -2.52 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -7.09 | -3.02 | -2.29 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -9.47 | -3.98 | -2.96 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -9.02 | -3.63 | -2.46 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -11.17 | -4.65 | -3.21 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -10.37 | -4.01 | -2.84 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -7.43 | -3.12 | -2.24 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -7.57 | -3.09 | -1.98 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -15.34 | -6.04 | -4.25 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.57 | -2.42 | -0.86 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -5.23 | -3.46 | -1.61 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.51 | -3.26 | -1.41 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.48 | -4.41 | -2.34 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -8.14 | -4.71 | -2.34 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.45 | -4.09 | -1.93 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.57 | -4.34 | -2.04 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.84 | -4.10 | -1.95 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.40 | -4.03 | -1.84 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -13.17 | -7.58 | -3.21 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -13.99 | -7.92 | -2.82 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.96 | -7.11 | -3.11 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -13.05 | -7.80 | -3.80 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -13.53 | -7.66 | -3.37 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -16.39 | -8.84 | -4.29 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -13.88 | -7.00 | -4.26 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -13.46 | -9.64 | -2.73 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -20.83 | -12.99 | -5.36 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -21.23 | -13.05 | -4.79 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -26.52 | -14.56 | -6.18 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -23.52 | -17.23 | -5.14 |
| MD | -10.57 | -5.76 | -2.83 | |||||||
| MAD | 10.57 | 5.76 | 2.83 | |||||||
| RMSD | 11.94 | 6.84 | 3.08 | |||||||