Density functional: B3PW91
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 | -1.42 | -1.18 | -1.46 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -2.46 | -2.46 | -2.48 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -3.41 | -3.35 | -3.53 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.97 | -2.01 | -1.95 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.39 | -2.35 | -2.48 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -1.69 | -1.72 | -1.75 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.97 | -0.64 | -1.00 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.18 | -2.04 | -2.16 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.74 | -3.48 | -3.78 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -2.23 | -3.60 | -4.11 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -3.12 | -4.67 | -5.02 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -4.96 | -6.98 | -7.29 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.80 | -3.50 | -3.92 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -3.83 | -5.86 | -6.10 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -6.74 | -9.22 | -9.59 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -2.11 | -3.75 | -4.53 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -3.27 | -5.09 | -5.80 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -4.77 | -7.08 | -7.70 |
| MD | -2.95 | -3.83 | -4.15 | |||||||
| MAD | 2.95 | 3.83 | 4.15 | |||||||
| RMSD | 3.27 | 4.43 | 4.76 | |||||||