Density functional: MN12SX
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | reac1 | ts1 | -1 | 1 | 36.76 | 2.30 | 2.30 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | 1.45 | 1.45 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | 0.82 | 0.81 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 0.39 | 0.40 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -0.32 | -0.31 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 0.13 | 0.13 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 1.54 | 1.54 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 0.43 | 0.45 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -0.82 | -0.80 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 1.92 | 1.70 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | 2.21 | 1.98 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | 0.85 | 0.57 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 1.92 | 1.65 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | 1.14 | 0.86 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -1.25 | -1.60 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.83 | 0.51 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | 1.18 | 0.83 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.59 | -1.98 |
| MD | 0.73 | 0.58 | |||||||
| MAD | 1.17 | 1.11 | |||||||
| RMSD | 1.33 | 1.28 | |||||||