Density functional: BP86
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 | -5.30 | -5.06 | -5.33 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -6.41 | -6.41 | -6.41 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -8.27 | -8.22 | -8.36 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -6.09 | -6.14 | -6.05 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -7.21 | -7.19 | -7.28 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -8.00 | -8.02 | -8.04 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -4.50 | -4.16 | -4.51 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -5.70 | -5.58 | -5.67 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -8.51 | -8.25 | -8.52 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -6.25 | -7.62 | -7.88 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -7.38 | -8.95 | -9.04 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -10.84 | -12.89 | -12.88 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -5.89 | -7.61 | -7.76 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -10.27 | -12.33 | -12.28 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -13.58 | -16.11 | -16.10 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -6.01 | -7.65 | -8.18 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -7.79 | -9.63 | -10.06 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -10.13 | -12.47 | -12.76 |
| MD | -7.67 | -8.57 | -8.73 | |||||||
| MAD | 7.67 | 8.57 | 8.73 | |||||||
| RMSD | 8.00 | 9.08 | 9.22 | |||||||