Density functional: OPBE
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 | -6.19 | -5.46 | -6.51 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -7.49 | -7.17 | -7.69 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -9.96 | -9.66 | -10.65 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -6.81 | -6.58 | -6.86 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -8.52 | -8.38 | -9.06 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -9.54 | -9.84 | -9.96 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -5.41 | -4.49 | -5.84 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -6.92 | -6.29 | -7.19 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -10.44 | -9.85 | -11.08 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.45 | -4.49 | -6.53 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.93 | -6.36 | -7.88 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.45 | -11.83 | -13.71 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 1.23 | -3.79 | -5.16 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -4.12 | -9.69 | -10.87 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -10.16 | -16.38 | -18.55 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.83 | -5.41 | -7.82 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -2.97 | -8.03 | -10.15 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.29 | -12.25 | -14.55 |
| MD | -5.74 | -8.11 | -9.45 | |||||||
| MAD | 5.87 | 8.11 | 9.45 | |||||||
| RMSD | 6.69 | 8.70 | 10.02 | |||||||