Density functional: B3LYP
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 | 0.26 | 0.48 | 0.21 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -0.72 | -0.71 | -0.74 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.48 | -1.41 | -1.61 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.15 | -0.18 | -0.14 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -0.56 | -0.52 | -0.66 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.19 | -0.22 | -0.26 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 1.12 | 1.42 | 1.08 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 0.03 | 0.17 | 0.04 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -1.34 | -1.09 | -1.41 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.62 | -1.82 | -2.48 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.31 | -2.69 | -3.19 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.60 | -4.38 | -4.90 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -0.76 | -2.27 | -2.84 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -2.52 | -4.31 | -4.75 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -3.41 | -5.59 | -6.21 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.06 | -1.40 | -2.32 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.88 | -2.50 | -3.35 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.90 | -3.95 | -4.76 |
| MD | -0.94 | -1.72 | -2.13 | |||||||
| MAD | 1.11 | 1.95 | 2.27 | |||||||
| RMSD | 1.45 | 2.52 | 2.94 | |||||||