Density functional: M05
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 | -0.93 | -0.85 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -2.54 | -2.53 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -4.90 | -4.87 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.76 | -1.75 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.68 | -2.66 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -2.15 | -2.15 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.57 | -0.46 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.29 | -2.23 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -5.51 | -5.41 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 0.55 | 0.11 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -0.38 | -0.90 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -3.80 | -4.46 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 3.77 | 3.18 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | 0.14 | -0.55 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -4.00 | -4.83 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.96 | 0.43 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.24 | -0.84 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -3.52 | -4.28 |
| MD | -1.66 | -1.95 | |||||||
| MAD | 2.26 | 2.36 | |||||||
| RMSD | 2.80 | 2.92 | |||||||