Density functional: PBE0
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 | -1.24 | -1.12 | -1.26 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -2.26 | -2.25 | -2.26 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -3.29 | -3.24 | -3.34 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.90 | -1.90 | -1.88 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.36 | -2.32 | -2.40 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -1.10 | -1.11 | -1.13 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -1.11 | -0.94 | -1.12 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.26 | -2.17 | -2.24 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.74 | -3.59 | -3.75 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.87 | -4.58 | -4.82 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.71 | -5.52 | -5.68 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.55 | -7.61 | -7.74 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -3.30 | -4.22 | -4.40 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -5.10 | -6.18 | -6.28 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -8.38 | -9.69 | -9.85 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -4.06 | -4.91 | -5.28 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -5.08 | -6.03 | -6.36 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.72 | -7.92 | -8.20 |
| MD | -3.72 | -4.18 | -4.33 | |||||||
| MAD | 3.72 | 4.18 | 4.33 | |||||||
| RMSD | 4.24 | 4.88 | 5.03 | |||||||