Density functional: PBE1KCIS
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 | -1.37 | -1.16 | -1.40 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -2.44 | -2.44 | -2.43 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -3.89 | -3.85 | -3.96 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -2.12 | -2.17 | -2.09 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.93 | -2.91 | -2.98 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -3.07 | -3.13 | -3.09 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -1.40 | -1.12 | -1.43 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.53 | -2.41 | -2.51 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -4.63 | -4.41 | -4.67 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -2.58 | -3.65 | -3.70 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -3.51 | -4.73 | -4.63 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -5.78 | -7.38 | -7.17 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -2.45 | -3.74 | -3.71 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -4.75 | -6.29 | -6.09 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -8.34 | -10.22 | -10.07 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.06 | -4.41 | -4.67 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -4.23 | -5.71 | -5.88 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.07 | -7.95 | -7.98 |
| MD | -3.62 | -4.32 | -4.36 | |||||||
| MAD | 3.62 | 4.32 | 4.36 | |||||||
| RMSD | 4.01 | 4.92 | 4.92 | |||||||