Density functional: DSD-PBEP86
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | reac1 | ts1 | -1 | 1 | 36.76 | -0.82 | -0.85 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.17 | -1.17 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.56 | -1.61 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.68 | -0.67 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -0.73 | -0.77 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 0.11 | 0.09 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.44 | -0.48 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -0.80 | -0.81 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -1.19 | -1.24 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -1.33 | -1.90 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.86 | -2.42 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.76 | -3.45 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.12 | -1.74 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -1.84 | -2.50 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -3.10 | -3.94 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -1.30 | -2.02 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -1.85 | -2.59 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.70 | -3.56 |
| MD | -1.40 | -1.76 | |||||||
| MAD | 1.41 | 1.77 | |||||||
| RMSD | 1.62 | 2.08 | |||||||