Density functional: TPSS
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 | -7.48 | -3.59 | -3.15 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.99 | -3.03 | -2.73 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -8.16 | -4.06 | -3.64 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -6.30 | -3.11 | -2.72 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.60 | -2.39 | -2.19 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.77 | -2.96 | -2.71 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -8.73 | -4.19 | -3.73 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -7.24 | -3.66 | -3.30 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -9.45 | -4.63 | -4.14 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -9.04 | -4.21 | -3.62 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -11.00 | -5.25 | -4.53 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -10.37 | -4.81 | -4.18 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -7.49 | -3.65 | -3.20 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -7.56 | -3.48 | -2.88 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -14.81 | -6.86 | -5.79 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.08 | -1.66 | -1.11 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -5.03 | -3.32 | -2.49 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.08 | -2.65 | -1.97 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.31 | -4.46 | -3.50 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -7.62 | -4.32 | -3.37 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.06 | -3.60 | -2.78 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.04 | -3.89 | -2.94 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.47 | -3.71 | -2.87 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.06 | -3.58 | -2.75 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -12.50 | -7.02 | -5.04 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -13.15 | -7.15 | -4.51 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.23 | -6.35 | -4.51 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.68 | -7.69 | -5.79 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -13.07 | -7.48 | -5.39 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -15.95 | -8.77 | -6.56 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -13.81 | -7.52 | -6.18 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -12.63 | -8.63 | -5.39 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -19.65 | -12.10 | -8.47 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -19.58 | -11.65 | -7.57 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -25.92 | -14.70 | -10.67 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -21.54 | -14.78 | -8.99 |
| MD | -10.21 | -5.69 | -4.32 | |||||||
| MAD | 10.21 | 5.69 | 4.32 | |||||||
| RMSD | 11.47 | 6.56 | 4.79 | |||||||