Density functional: PW1PW
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | reac1 | ts1 | -1 | 1 | 36.76 | -0.96 | -0.82 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.98 | -1.97 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -2.84 | -2.80 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.56 | -1.58 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -1.90 | -1.87 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.72 | -0.75 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.85 | -0.66 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.01 | -1.92 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.32 | -3.16 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -4.27 | -5.01 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -5.10 | -5.95 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.73 | -7.84 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -3.78 | -4.71 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -5.36 | -6.46 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -8.44 | -9.76 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -4.43 | -5.35 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -5.40 | -6.43 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.81 | -8.12 |
| MD | -3.69 | -4.18 | |||||||
| MAD | 3.69 | 4.18 | |||||||
| RMSD | 4.31 | 5.00 | |||||||