Density functional: HSE06
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 | -0.95 | -0.89 | -0.95 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -2.02 | -2.02 | -2.01 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -3.00 | -2.99 | -3.02 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.60 | -1.61 | -1.58 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.06 | -2.06 | -2.07 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -1.18 | -1.15 | -1.19 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.80 | -0.70 | -0.79 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.00 | -1.98 | -1.98 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.46 | -3.40 | -3.44 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.79 | -4.25 | -4.46 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.65 | -5.17 | -5.34 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.42 | -7.09 | -7.26 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -3.53 | -4.13 | -4.32 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -5.30 | -6.03 | -6.15 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -8.12 | -9.05 | -9.18 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.97 | -4.44 | -4.87 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -5.01 | -5.58 | -5.97 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.55 | -7.27 | -7.65 |
| MD | -3.58 | -3.88 | -4.01 | |||||||
| MAD | 3.58 | 3.88 | 4.01 | |||||||
| RMSD | 4.12 | 4.55 | 4.70 | |||||||