Density functional: revPBE
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 | -4.60 | -4.22 | -4.71 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -5.73 | -5.67 | -5.79 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -8.07 | -7.93 | -8.35 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -5.19 | -5.22 | -5.19 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -6.91 | -6.88 | -7.13 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -7.95 | -8.13 | -8.12 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -3.44 | -2.94 | -3.57 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -4.75 | -4.49 | -4.81 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -8.08 | -7.70 | -8.28 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -1.72 | -3.79 | -4.73 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -2.98 | -5.32 | -5.99 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -7.04 | -10.00 | -10.71 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.45 | -4.05 | -4.73 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -6.63 | -9.63 | -10.13 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -9.86 | -13.42 | -14.22 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -1.66 | -4.11 | -5.26 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -3.59 | -6.33 | -7.33 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.50 | -9.88 | -10.83 |
| MD | -5.34 | -6.65 | -7.22 | |||||||
| MAD | 5.34 | 6.65 | 7.22 | |||||||
| RMSD | 5.87 | 7.18 | 7.72 | |||||||