Density functional: BHLYP
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 | 5.32 | 5.49 | 5.28 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | 4.55 | 4.55 | 4.54 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | 4.85 | 4.91 | 4.76 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 5.20 | 5.18 | 5.22 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | 5.66 | 5.70 | 5.58 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 8.92 | 8.90 | 8.88 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 5.87 | 6.12 | 5.84 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 4.88 | 5.00 | 4.89 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | 5.28 | 5.49 | 5.23 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 2.59 | 1.64 | 1.22 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | 2.44 | 1.35 | 1.06 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | 3.30 | 1.88 | 1.60 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 2.60 | 1.40 | 1.06 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | 3.67 | 2.25 | 2.03 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | 4.29 | 2.57 | 2.22 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 3.35 | 2.18 | 1.56 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | 3.39 | 2.08 | 1.53 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | 3.50 | 1.85 | 1.35 |
| MD | 4.43 | 3.81 | 3.55 | |||||||
| MAD | 4.43 | 3.81 | 3.55 | |||||||
| RMSD | 4.68 | 4.35 | 4.19 | |||||||