Density functional: revTPSSh
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 | -2.93 | -2.77 | -2.95 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -3.67 | -3.66 | -3.67 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -4.66 | -4.60 | -4.72 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -2.73 | -2.74 | -2.70 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -3.45 | -3.41 | -3.50 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -1.06 | -1.08 | -1.09 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.95 | -0.73 | -0.96 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.77 | -1.67 | -1.75 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.25 | -3.06 | -3.26 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -2.49 | -3.36 | -3.60 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -2.85 | -3.85 | -3.97 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -5.55 | -6.85 | -6.93 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.75 | -2.86 | -3.02 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -5.28 | -6.59 | -6.63 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -5.16 | -6.74 | -6.87 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.83 | -1.89 | -2.32 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -1.64 | -2.82 | -3.20 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -3.81 | -5.30 | -5.61 |
| MD | -2.99 | -3.55 | -3.71 | |||||||
| MAD | 2.99 | 3.55 | 3.71 | |||||||
| RMSD | 3.33 | 3.98 | 4.11 | |||||||