Density functional: MPW1KCIS
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 | -2.35 | -2.09 | -2.42 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -3.48 | -3.49 | -3.50 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -5.10 | -5.04 | -5.25 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -3.13 | -3.19 | -3.11 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -4.09 | -4.06 | -4.22 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -4.76 | -4.83 | -4.80 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -2.17 | -1.81 | -2.28 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -3.37 | -3.22 | -3.41 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -5.81 | -5.52 | -5.97 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -2.59 | -3.97 | -4.57 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -3.63 | -5.20 | -5.58 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.28 | -8.34 | -8.70 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -2.43 | -4.10 | -4.58 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -5.40 | -7.39 | -7.66 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -9.07 | -11.49 | -12.03 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -2.91 | -4.66 | -5.64 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -4.33 | -6.23 | -7.09 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.33 | -8.76 | -9.53 |
| MD | -4.29 | -5.19 | -5.57 | |||||||
| MAD | 4.29 | 5.19 | 5.57 | |||||||
| RMSD | 4.63 | 5.72 | 6.12 | |||||||