Density functional: MPWKCIS1K
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 | 1.91 | 2.12 | 1.88 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | 0.95 | 0.95 | 0.95 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | 0.30 | 0.36 | 0.23 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 1.33 | 1.29 | 1.36 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | 1.18 | 1.21 | 1.12 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 2.83 | 2.78 | 2.81 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 1.62 | 1.90 | 1.59 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 0.49 | 0.62 | 0.52 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -0.42 | -0.19 | -0.46 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 0.28 | -0.81 | -1.06 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -0.32 | -1.57 | -1.67 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -1.12 | -2.75 | -2.79 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 0.67 | -0.68 | -0.83 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | 0.34 | -1.27 | -1.26 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -2.63 | -4.57 | -4.70 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.13 | -1.50 | -2.05 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.72 | -2.23 | -2.69 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.77 | -3.68 | -4.05 |
| MD | 0.27 | -0.44 | -0.62 | |||||||
| MAD | 1.06 | 1.69 | 1.78 | |||||||
| RMSD | 1.32 | 2.04 | 2.14 | |||||||