Density functional: B98
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 | -0.17 | 0.05 | -0.20 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.25 | -1.25 | -1.25 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -2.33 | -2.28 | -2.41 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.94 | -1.00 | -0.92 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -1.68 | -1.65 | -1.74 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.26 | -0.32 | -0.28 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.31 | 0.61 | 0.25 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.17 | -1.05 | -1.17 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -2.78 | -2.55 | -2.86 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -1.58 | -2.71 | -2.90 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -2.44 | -3.73 | -3.75 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -4.17 | -5.87 | -5.80 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.35 | -2.72 | -2.82 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -3.35 | -5.00 | -4.90 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -5.49 | -7.49 | -7.50 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -1.69 | -3.13 | -3.55 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -2.82 | -4.39 | -4.73 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -4.45 | -6.46 | -6.67 |
| MD | -2.09 | -2.83 | -2.95 | |||||||
| MAD | 2.12 | 2.90 | 2.98 | |||||||
| RMSD | 2.58 | 3.60 | 3.69 | |||||||