Density functional: MN12L
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 | 3.04 | 3.04 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | 1.46 | 1.46 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | 0.83 | 0.82 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 0.03 | 0.04 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -0.86 | -0.85 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -1.12 | -1.12 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.83 | 0.83 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.15 | -1.13 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -1.71 | -1.69 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 2.58 | 2.43 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | 2.34 | 2.18 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | 0.37 | 0.17 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 2.52 | 2.32 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | 0.88 | 0.67 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -3.04 | -3.29 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.30 | -0.55 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.48 | -0.74 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -3.70 | -4.01 |
| MD | 0.14 | 0.03 | |||||||
| MAD | 1.51 | 1.52 | |||||||
| RMSD | 1.85 | 1.87 | |||||||