Density functional: B2PLYP
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 | -0.58 | -0.46 | -0.60 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.15 | -1.15 | -1.16 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.57 | -1.54 | -1.62 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.47 | -0.49 | -0.45 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -0.52 | -0.50 | -0.56 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.07 | -0.09 | -0.09 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.07 | 0.10 | -0.08 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -0.57 | -0.50 | -0.56 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -1.33 | -1.18 | -1.34 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.88 | -1.53 | -1.69 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.50 | -2.24 | -2.32 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.55 | -3.52 | -3.56 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -0.98 | -1.79 | -1.90 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -2.19 | -3.15 | -3.18 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -2.86 | -4.03 | -4.11 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.60 | -1.41 | -1.68 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -1.27 | -2.17 | -2.40 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.13 | -3.26 | -3.43 |
| MD | -1.18 | -1.61 | -1.71 | |||||||
| MAD | 1.18 | 1.62 | 1.71 | |||||||
| RMSD | 1.43 | 2.01 | 2.09 | |||||||