Density functional: TPSS
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 | -4.17 | -4.01 | -4.20 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -5.24 | -5.23 | -5.25 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -6.36 | -6.32 | -6.45 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -4.45 | -4.47 | -4.43 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -5.26 | -5.24 | -5.32 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -4.49 | -4.49 | -4.53 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -2.58 | -2.35 | -2.60 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -3.70 | -3.61 | -3.69 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -5.56 | -5.38 | -5.59 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -4.70 | -5.68 | -6.10 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -5.56 | -6.68 | -6.99 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -8.41 | -9.86 | -10.15 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -4.37 | -5.61 | -5.97 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -8.49 | -9.97 | -10.21 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -9.22 | -11.04 | -11.35 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.56 | -4.71 | -5.34 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -5.02 | -6.31 | -6.89 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.89 | -8.53 | -9.05 |
| MD | -5.45 | -6.08 | -6.34 | |||||||
| MAD | 5.45 | 6.08 | 6.34 | |||||||
| RMSD | 5.72 | 6.50 | 6.76 | |||||||