Density functional: MPWB1K
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 | 1.23 | 1.35 | 1.22 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | 0.48 | 0.48 | 0.49 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | 0.27 | 0.30 | 0.25 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 0.82 | 0.79 | 0.84 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | 1.03 | 1.05 | 1.03 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 3.99 | 3.95 | 3.98 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 1.12 | 1.28 | 1.12 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 0.24 | 0.31 | 0.26 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -0.22 | -0.08 | -0.20 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 0.40 | -0.24 | -0.12 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | 0.27 | -0.47 | -0.27 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -0.38 | -1.34 | -1.03 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 1.05 | 0.25 | 0.43 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | 1.03 | 0.08 | 0.37 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -1.22 | -2.36 | -2.05 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.38 | -0.44 | -0.36 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | 0.37 | -0.53 | -0.41 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.00 | -2.14 | -1.90 |
| MD | 0.55 | 0.13 | 0.20 | |||||||
| MAD | 0.86 | 0.97 | 0.91 | |||||||
| RMSD | 1.20 | 1.38 | 1.30 | |||||||