Density functional: τHCTHhyb
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 | -1.64 | -1.45 | -1.67 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -2.71 | -2.71 | -2.70 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -3.96 | -3.91 | -4.03 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -2.18 | -2.22 | -2.15 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.96 | -2.93 | -3.01 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -2.40 | -2.45 | -2.42 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.95 | -0.69 | -0.99 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.28 | -2.16 | -2.26 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -4.18 | -3.96 | -4.23 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.55 | -4.56 | -4.79 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.39 | -5.55 | -5.64 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.63 | -8.15 | -8.18 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -3.21 | -4.47 | -4.61 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -5.94 | -7.43 | -7.42 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -8.02 | -9.82 | -9.94 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.32 | -4.59 | -5.13 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -4.61 | -6.00 | -6.46 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.30 | -8.08 | -8.45 |
| MD | -3.85 | -4.51 | -4.67 | |||||||
| MAD | 3.85 | 4.51 | 4.67 | |||||||
| RMSD | 4.26 | 5.15 | 5.30 | |||||||