Density functional: TPSSh
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 | -7.30 | -3.48 | -3.17 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.86 | -2.95 | -2.74 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -7.98 | -3.93 | -3.67 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -6.16 | -3.03 | -2.73 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.57 | -2.39 | -2.25 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.73 | -2.97 | -2.77 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -8.57 | -4.11 | -3.78 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -7.08 | -3.55 | -3.29 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -9.24 | -4.49 | -4.16 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -8.85 | -4.10 | -3.66 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -10.75 | -5.09 | -4.57 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -10.13 | -4.65 | -4.21 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -7.34 | -3.57 | -3.22 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -7.48 | -3.45 | -2.96 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -14.45 | -6.59 | -5.85 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.29 | -1.91 | -1.32 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.96 | -3.27 | -2.50 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.23 | -2.87 | -2.17 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.19 | -4.37 | -3.51 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -7.65 | -4.44 | -3.54 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.14 | -3.77 | -2.94 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.09 | -4.03 | -3.12 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.53 | -3.86 | -3.02 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.14 | -3.76 | -2.91 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -12.48 | -7.11 | -5.22 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -13.22 | -7.25 | -4.80 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.33 | -6.53 | -4.75 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.45 | -7.52 | -5.75 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -12.87 | -7.34 | -5.40 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -15.71 | -8.61 | -6.59 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -13.56 | -7.35 | -6.16 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -12.53 | -8.52 | -5.48 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -19.32 | -11.82 | -8.46 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -19.36 | -11.47 | -7.71 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -25.46 | -14.34 | -10.64 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -21.30 | -14.54 | -9.00 |
| MD | -10.09 | -5.64 | -4.39 | |||||||
| MAD | 10.09 | 5.64 | 4.39 | |||||||
| RMSD | 11.32 | 6.47 | 4.84 | |||||||