Density functional: HSE03
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 | -0.76 | -0.64 | -0.77 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.83 | -1.82 | -1.82 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -2.66 | -2.61 | -2.69 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.33 | -1.35 | -1.31 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -1.66 | -1.63 | -1.67 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.79 | -0.80 | -0.79 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.53 | -0.36 | -0.53 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.71 | -1.62 | -1.68 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.06 | -2.91 | -3.05 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.78 | -4.46 | -4.52 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.65 | -5.44 | -5.40 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.27 | -7.29 | -7.20 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -3.55 | -4.43 | -4.41 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -5.22 | -6.26 | -6.13 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -7.84 | -9.08 | -9.00 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.82 | -4.66 | -4.93 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -4.88 | -5.82 | -6.03 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.21 | -7.40 | -7.54 |
| MD | -3.36 | -3.81 | -3.86 | |||||||
| MAD | 3.36 | 3.81 | 3.86 | |||||||
| RMSD | 3.96 | 4.60 | 4.63 | |||||||