Density functional: B1P86
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 | -1.04 | -0.88 | -1.06 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.94 | -1.93 | -1.93 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -2.85 | -2.80 | -2.90 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.63 | -1.65 | -1.61 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.00 | -1.97 | -2.03 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.57 | -0.57 | -0.59 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.79 | -0.57 | -0.79 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.86 | -1.76 | -1.82 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.16 | -2.98 | -3.15 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.52 | -4.48 | -4.62 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.20 | -5.31 | -5.35 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -5.78 | -7.20 | -7.17 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -2.95 | -4.17 | -4.25 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -4.51 | -5.96 | -5.91 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -7.32 | -9.11 | -9.06 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.48 | -4.61 | -4.93 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -4.36 | -5.63 | -5.90 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -5.73 | -7.34 | -7.51 |
| MD | -3.20 | -3.83 | -3.92 | |||||||
| MAD | 3.20 | 3.83 | 3.92 | |||||||
| RMSD | 3.68 | 4.56 | 4.63 | |||||||