Density functional: mPW1LYP
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 | 1.29 | 1.52 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | 0.39 | 0.39 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -0.25 | -0.20 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 0.96 | 0.90 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | 0.59 | 0.61 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 1.37 | 1.30 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 2.04 | 2.35 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 1.01 | 1.14 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -0.07 | 0.17 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.70 | -1.87 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.28 | -2.60 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.21 | -3.95 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -0.93 | -2.34 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -2.20 | -3.88 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -2.68 | -4.73 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.10 | -1.57 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.80 | -2.41 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.60 | -3.66 |
| MD | -0.29 | -1.05 | |||||||
| MAD | 1.14 | 1.98 | |||||||
| RMSD | 1.36 | 2.39 | |||||||