Density functional: B3P86
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 | -1.70 | -1.53 | -1.72 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -2.67 | -2.65 | -2.66 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -3.64 | -3.59 | -3.69 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -2.32 | -2.33 | -2.29 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.72 | -2.70 | -2.76 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -1.87 | -1.88 | -1.89 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -1.33 | -1.09 | -1.33 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.43 | -2.33 | -2.39 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.93 | -3.75 | -3.93 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.97 | -4.97 | -5.15 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.76 | -5.90 | -5.97 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.55 | -8.03 | -8.03 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -3.52 | -4.78 | -4.89 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -5.45 | -6.95 | -6.93 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -8.28 | -10.11 | -10.11 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.84 | -5.01 | -5.38 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -4.89 | -6.20 | -6.52 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.32 | -7.99 | -8.21 |
| MD | -3.90 | -4.54 | -4.66 | |||||||
| MAD | 3.90 | 4.54 | 4.66 | |||||||
| RMSD | 4.30 | 5.18 | 5.29 | |||||||