Density functional: mPWLYP
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 | -3.03 | -2.88 | -3.05 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -4.17 | -4.15 | -4.17 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -5.81 | -5.76 | -5.88 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -3.60 | -3.61 | -3.58 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -4.81 | -4.77 | -4.86 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -6.24 | -6.25 | -6.28 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -1.83 | -1.62 | -1.84 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -3.01 | -2.91 | -2.99 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -5.65 | -5.47 | -5.67 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.72 | -4.59 | -4.92 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.78 | -5.77 | -6.00 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -7.69 | -8.97 | -9.20 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -4.19 | -5.30 | -5.57 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -8.34 | -9.65 | -9.83 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -9.48 | -11.07 | -11.32 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.05 | -4.08 | -4.57 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -4.66 | -5.81 | -6.26 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.52 | -7.97 | -8.38 |
| MD | -5.03 | -5.59 | -5.80 | |||||||
| MAD | 5.03 | 5.59 | 5.80 | |||||||
| RMSD | 5.41 | 6.09 | 6.29 | |||||||