Density functional: PBEh1PBE
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 | -0.96 | -0.83 | -0.97 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -2.01 | -2.00 | -2.00 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -2.99 | -2.95 | -3.02 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.57 | -1.58 | -1.55 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.01 | -1.98 | -2.02 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.89 | -0.90 | -0.89 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.79 | -0.61 | -0.79 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.95 | -1.86 | -1.91 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.37 | -3.21 | -3.35 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.73 | -4.44 | -4.44 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.57 | -5.39 | -5.30 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.32 | -7.39 | -7.22 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -3.44 | -4.35 | -4.27 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -5.16 | -6.24 | -6.04 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -7.99 | -9.29 | -9.12 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.86 | -4.73 | -4.95 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -4.88 | -5.85 | -6.01 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.39 | -7.62 | -7.70 |
| MD | -3.49 | -3.96 | -3.97 | |||||||
| MAD | 3.49 | 3.96 | 3.97 | |||||||
| RMSD | 4.04 | 4.70 | 4.68 | |||||||