Density functional: TPSS0
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 | -0.12 | 0.04 | -0.16 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.03 | -1.02 | -1.04 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.42 | -1.36 | -1.51 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.36 | -0.37 | -0.35 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -0.51 | -0.47 | -0.59 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 2.04 | 2.02 | 1.99 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.74 | 0.97 | 0.71 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -0.32 | -0.21 | -0.32 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -0.96 | -0.77 | -1.01 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -1.74 | -2.67 | -3.16 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -2.24 | -3.31 | -3.68 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -3.39 | -4.77 | -5.15 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.23 | -2.42 | -2.83 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -2.65 | -4.06 | -4.37 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -3.50 | -5.21 | -5.65 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -1.03 | -2.15 | -2.83 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -1.70 | -2.96 | -3.59 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.79 | -4.38 | -4.98 |
| MD | -1.23 | -1.84 | -2.14 | |||||||
| MAD | 1.54 | 2.18 | 2.44 | |||||||
| RMSD | 1.85 | 2.71 | 3.02 | |||||||