Density functional: BPBE
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 | -5.29 | -4.98 | -5.33 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -6.48 | -6.49 | -6.49 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -8.39 | -8.33 | -8.53 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -6.02 | -6.11 | -5.99 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -7.20 | -7.19 | -7.31 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -8.07 | -8.11 | -8.14 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -4.40 | -3.98 | -4.44 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -5.74 | -5.60 | -5.71 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -8.67 | -8.35 | -8.72 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -4.43 | -6.13 | -6.70 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -5.69 | -7.63 | -7.99 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -9.31 | -11.87 | -12.13 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -4.00 | -6.10 | -6.56 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -8.54 | -11.09 | -11.29 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -12.25 | -15.39 | -15.70 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -4.27 | -6.32 | -7.20 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -6.19 | -8.49 | -9.26 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -8.71 | -11.64 | -12.26 |
| MD | -6.87 | -7.99 | -8.32 | |||||||
| MAD | 6.87 | 7.99 | 8.32 | |||||||
| RMSD | 7.19 | 8.46 | 8.78 | |||||||