Density functional: X3LYP
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 | 0.42 | 0.59 | 0.39 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -0.53 | -0.55 | -0.53 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.24 | -1.21 | -1.32 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 0.01 | -0.07 | 0.04 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -0.35 | -0.36 | -0.41 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 0.16 | 0.11 | 0.13 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 1.15 | 1.39 | 1.12 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 0.09 | 0.16 | 0.11 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -1.15 | -0.96 | -1.18 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -1.33 | -2.33 | -2.76 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.99 | -3.15 | -3.43 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -3.15 | -4.68 | -4.93 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.49 | -2.78 | -3.10 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -3.02 | -4.56 | -4.73 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -3.95 | -5.86 | -6.14 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.75 | -1.93 | -2.72 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -1.59 | -2.93 | -3.62 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.52 | -4.23 | -4.87 |
| MD | -1.18 | -1.85 | -2.11 | |||||||
| MAD | 1.38 | 2.10 | 2.31 | |||||||
| RMSD | 1.78 | 2.74 | 3.01 | |||||||