Density functional: B1LYP
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 | 1.37 | 1.60 | 1.33 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | 0.48 | 0.49 | 0.48 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -0.17 | -0.10 | -0.27 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 1.07 | 1.03 | 1.10 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | 0.70 | 0.75 | 0.62 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 1.50 | 1.45 | 1.46 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 2.22 | 2.54 | 2.18 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 1.18 | 1.32 | 1.20 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | 0.06 | 0.33 | 0.02 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 0.63 | -0.62 | -1.08 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | 0.06 | -1.37 | -1.66 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -0.87 | -2.74 | -2.99 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 0.42 | -1.14 | -1.50 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -0.89 | -2.74 | -2.93 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -1.32 | -3.57 | -3.94 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 1.31 | -0.24 | -1.07 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | 0.59 | -1.13 | -1.87 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -0.23 | -2.41 | -3.08 |
| MD | 0.45 | -0.36 | -0.67 | |||||||
| MAD | 0.84 | 1.42 | 1.60 | |||||||
| RMSD | 1.01 | 1.72 | 1.91 | |||||||