Density functional: N12SX
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 | 0.11 | 0.10 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.64 | -1.63 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.69 | -1.72 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.03 | -1.01 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -0.51 | -0.53 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.69 | -0.70 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.64 | -0.64 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.28 | -2.24 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.27 | -3.25 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.78 | -4.55 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.95 | -5.75 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -5.64 | -6.62 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -3.73 | -4.64 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -4.20 | -5.18 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -7.86 | -9.07 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -4.15 | -5.21 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -5.24 | -6.37 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.03 | -7.33 |
| MD | -3.18 | -3.69 | |||||||
| MAD | 3.19 | 3.70 | |||||||
| RMSD | 3.86 | 4.55 | |||||||