Density functional: MPW1B95
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 | -0.84 | -0.71 | -0.85 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.66 | -1.66 | -1.66 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -2.37 | -2.33 | -2.39 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.35 | -1.37 | -1.33 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -1.54 | -1.52 | -1.55 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 0.22 | 0.19 | 0.21 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.73 | -0.56 | -0.73 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.63 | -1.55 | -1.61 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -2.88 | -2.74 | -2.87 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.91 | -1.60 | -1.44 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.26 | -2.05 | -1.81 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.83 | -3.86 | -3.51 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -0.37 | -1.22 | -1.00 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -1.64 | -2.65 | -2.32 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -4.36 | -5.57 | -5.20 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.90 | -1.77 | -1.65 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -1.32 | -2.27 | -2.11 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -3.18 | -4.39 | -4.09 |
| MD | -1.64 | -2.09 | -1.99 | |||||||
| MAD | 1.67 | 2.11 | 2.02 | |||||||
| RMSD | 1.97 | 2.49 | 2.35 | |||||||