Density functional: TPSSh
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 | -2.51 | -2.34 | -2.53 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -3.50 | -3.49 | -3.51 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -4.32 | -4.27 | -4.40 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -2.77 | -2.78 | -2.75 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -3.31 | -3.28 | -3.36 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -1.84 | -1.85 | -1.87 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -1.22 | -0.99 | -1.23 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.31 | -2.20 | -2.28 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.68 | -3.48 | -3.69 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.44 | -4.40 | -4.71 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.15 | -5.25 | -5.45 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -6.29 | -7.71 | -7.88 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -3.04 | -4.25 | -4.50 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -6.01 | -7.46 | -7.59 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -6.82 | -8.58 | -8.78 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -2.49 | -3.62 | -4.11 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -3.61 | -4.89 | -5.33 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -5.16 | -6.78 | -7.15 |
| MD | -3.69 | -4.31 | -4.51 | |||||||
| MAD | 3.69 | 4.31 | 4.51 | |||||||
| RMSD | 3.99 | 4.79 | 4.98 | |||||||