Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | reac1 | ts1 | -1 | 1 | 36.76 | -5.31 | -5.32 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -6.57 | -6.57 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -8.41 | -8.44 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -6.16 | -6.14 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -7.31 | -7.33 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -8.25 | -8.26 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -4.70 | -4.70 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -6.01 | -5.99 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -8.81 | -8.80 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -7.99 | -8.64 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -9.27 | -9.95 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -12.79 | -13.63 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -7.72 | -8.51 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -12.12 | -12.98 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -15.67 | -16.71 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -7.97 | -8.78 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -9.84 | -10.71 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -12.19 | -13.20 |
| MD | -8.73 | -9.15 | |||||||
| MAD | 8.73 | 9.15 | |||||||
| RMSD | 9.16 | 9.67 | |||||||