Density functional: MPW2PLYP
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 | 0.27 | 0.36 | 0.26 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -0.32 | -0.32 | -0.32 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -0.59 | -0.56 | -0.62 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 0.35 | 0.34 | 0.37 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | 0.41 | 0.43 | 0.39 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 1.32 | 1.30 | 1.31 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.69 | 0.81 | 0.68 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 0.15 | 0.20 | 0.16 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -0.35 | -0.25 | -0.35 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -1.20 | -1.66 | -1.71 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.74 | -2.28 | -2.27 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.46 | -3.16 | -3.11 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.28 | -1.87 | -1.89 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -2.05 | -2.74 | -2.69 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -2.56 | -3.39 | -3.36 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.94 | -1.52 | -1.59 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -1.46 | -2.11 | -2.15 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.11 | -2.94 | -2.92 |
| MD | -0.77 | -1.08 | -1.10 | |||||||
| MAD | 1.12 | 1.46 | 1.45 | |||||||
| RMSD | 1.37 | 1.81 | 1.81 | |||||||