Density functional: PKZB
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | reac1 | ts1 | -1 | 1 | 36.76 | -4.80 | -6.11 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -5.52 | -5.96 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -8.54 | -10.91 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -4.97 | -4.62 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -7.40 | -8.93 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -7.41 | -8.22 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -2.93 | -6.79 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -3.91 | -6.90 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -7.65 | -12.53 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 2.55 | -7.35 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | 1.79 | -6.59 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -3.57 | -14.58 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 3.53 | -5.82 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -2.94 | -13.98 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -6.00 | -17.13 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 3.08 | -8.09 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | 1.58 | -8.02 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.78 | -15.46 |
| MD | -3.11 | -9.33 | |||||||
| MAD | 4.50 | 9.33 | |||||||
| RMSD | 4.96 | 10.04 | |||||||