Density functional: XLYP
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 | -2.47 | -2.15 | -2.56 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -3.57 | -3.54 | -3.60 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -5.25 | -5.13 | -5.45 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -2.93 | -2.98 | -2.91 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -4.22 | -4.20 | -4.40 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -5.73 | -5.88 | -5.79 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -1.04 | -0.62 | -1.21 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.23 | -2.03 | -2.30 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -4.93 | -4.61 | -5.18 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -1.43 | -3.18 | -4.01 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -2.47 | -4.45 | -5.00 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -5.37 | -7.90 | -8.52 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -2.01 | -4.21 | -4.79 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -6.28 | -8.84 | -9.20 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -6.96 | -10.03 | -10.79 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.62 | -2.69 | -4.17 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -2.24 | -4.56 | -5.82 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -4.11 | -6.99 | -8.25 |
| MD | -3.55 | -4.67 | -5.22 | |||||||
| MAD | 3.55 | 4.67 | 5.22 | |||||||
| RMSD | 3.99 | 5.25 | 5.78 | |||||||