Density functional: N12
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 | -2.45 | -2.16 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -4.47 | -4.46 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -5.58 | -5.50 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -3.55 | -3.60 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -4.07 | -4.02 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -6.98 | -7.03 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -3.34 | -2.95 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -5.19 | -5.02 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -7.55 | -7.23 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -4.63 | -6.16 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -6.05 | -7.80 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -8.36 | -10.64 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -4.99 | -6.89 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -7.87 | -10.13 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -10.95 | -13.69 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -5.34 | -7.24 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -6.95 | -9.05 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -8.46 | -11.13 |
| MD | -5.93 | -6.93 | |||||||
| MAD | 5.93 | 6.93 | |||||||
| RMSD | 6.29 | 7.55 | |||||||