Density functional: revTPSS
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 | -5.75 | -2.11 | -1.88 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.69 | -1.90 | -1.78 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -6.15 | -2.30 | -2.10 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.94 | -1.95 | -1.73 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.75 | -1.65 | -1.59 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.74 | -2.07 | -2.00 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -6.67 | -2.41 | -2.20 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -5.71 | -2.32 | -2.18 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -7.22 | -2.68 | -2.47 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -7.00 | -2.49 | -2.15 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -8.29 | -2.91 | -2.50 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.79 | -2.53 | -2.24 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -5.93 | -2.32 | -2.09 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.92 | -2.05 | -1.73 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -10.79 | -3.16 | -2.71 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.07 | -0.79 | -0.22 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.72 | -2.13 | -1.46 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.72 | -1.50 | -0.86 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.52 | -2.84 | -2.13 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -5.30 | -2.30 | -1.52 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.35 | -2.17 | -1.44 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -4.98 | -2.13 | -1.34 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -4.63 | -2.15 | -1.43 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.24 | -2.05 | -1.31 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -8.70 | -3.66 | -2.07 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.35 | -4.69 | -2.68 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -8.42 | -3.91 | -2.47 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.47 | -4.78 | -3.35 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -9.64 | -4.40 | -2.82 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -11.85 | -5.11 | -3.49 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -10.80 | -4.85 | -3.99 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -8.06 | -4.31 | -1.66 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -14.01 | -6.90 | -4.10 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -13.84 | -6.37 | -3.17 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -17.92 | -7.31 | -4.35 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -14.79 | -8.47 | -3.71 |
| MD | -7.49 | -3.27 | -2.25 | |||||||
| MAD | 7.49 | 3.27 | 2.25 | |||||||
| RMSD | 8.33 | 3.71 | 2.42 | |||||||