Density functional: DSD-PBEB95
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 | -0.40 | -0.42 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -0.76 | -0.76 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.07 | -1.11 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.27 | -0.26 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -0.26 | -0.28 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 0.70 | 0.69 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.03 | 0.01 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -0.34 | -0.34 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -0.76 | -0.78 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 0.57 | 0.04 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | 0.28 | -0.25 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -0.58 | -1.24 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 0.85 | 0.26 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | 0.23 | -0.41 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -0.89 | -1.70 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.77 | 0.06 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | 0.47 | -0.27 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -0.64 | -1.49 |
| MD | -0.11 | -0.46 | |||||||
| MAD | 0.55 | 0.58 | |||||||
| RMSD | 0.61 | 0.76 | |||||||