Density functional: HISS
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 | 1.79 | 1.88 | 1.78 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | 0.69 | 0.71 | 0.70 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | 1.12 | 1.16 | 1.10 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 1.66 | 1.66 | 1.68 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | 2.55 | 2.58 | 2.55 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 4.44 | 4.44 | 4.44 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 2.09 | 2.23 | 2.10 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 0.91 | 0.98 | 0.94 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | 1.21 | 1.34 | 1.23 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -2.14 | -2.71 | -2.70 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -2.92 | -3.58 | -3.49 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.83 | -3.68 | -3.54 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.95 | -2.70 | -2.61 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -1.42 | -2.30 | -2.13 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -3.47 | -4.53 | -4.37 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -1.99 | -2.67 | -2.86 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -2.64 | -3.41 | -3.54 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.86 | -3.83 | -3.90 |
| MD | -0.32 | -0.69 | -0.70 | |||||||
| MAD | 2.15 | 2.58 | 2.54 | |||||||
| RMSD | 2.34 | 2.81 | 2.78 | |||||||