Density functional: OLYP
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 | -3.76 | -2.97 | -4.20 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -4.98 | -4.55 | -5.24 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -7.13 | -6.84 | -7.99 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -4.18 | -3.73 | -4.26 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -5.85 | -5.62 | -6.51 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -7.46 | -7.69 | -7.95 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -2.54 | -1.61 | -3.16 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -3.90 | -3.22 | -4.30 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -7.06 | -6.55 | -7.91 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 1.99 | -2.54 | -4.61 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | 0.75 | -4.19 | -5.65 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -3.00 | -8.86 | -10.79 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 2.73 | -2.87 | -4.08 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -2.17 | -8.26 | -9.33 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -5.48 | -12.08 | -14.37 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 2.20 | -2.80 | -5.24 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | 0.38 | -5.10 | -7.20 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.26 | -8.59 | -10.94 |
| MD | -2.87 | -5.45 | -6.87 | |||||||
| MAD | 3.77 | 5.45 | 6.87 | |||||||
| RMSD | 4.31 | 6.10 | 7.46 | |||||||