Density functional: RPBE
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 | reac1 | ts1 | -1 | 1 | 36.76 | -4.29 | -3.85 | -4.69 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -5.40 | -5.21 | -5.63 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -7.88 | -7.66 | -8.60 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -4.84 | -4.72 | -4.98 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -6.75 | -6.68 | -7.37 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -7.83 | -8.08 | -8.11 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -3.06 | -2.49 | -3.79 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -4.36 | -3.95 | -4.87 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -7.80 | -7.42 | -8.69 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -1.08 | -3.57 | -5.76 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -2.34 | -5.08 | -6.77 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.51 | -9.82 | -11.98 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -0.88 | -4.02 | -5.62 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -6.25 | -9.72 | -11.12 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -9.26 | -13.17 | -15.61 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -1.06 | -3.86 | -6.47 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -2.98 | -6.11 | -8.36 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.00 | -9.68 | -12.16 |
| MD | -4.92 | -6.39 | -7.81 | |||||||
| MAD | 4.92 | 6.39 | 7.81 | |||||||
| RMSD | 5.53 | 6.97 | 8.39 | |||||||