Density functional: mPWPW91
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 | -5.09 | -4.85 | -5.13 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -6.31 | -6.30 | -6.32 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -8.15 | -8.07 | -8.26 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -5.82 | -5.86 | -5.80 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -6.97 | -6.93 | -7.07 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -7.96 | -8.01 | -8.02 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -4.30 | -3.98 | -4.34 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -5.61 | -5.47 | -5.60 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -8.46 | -8.20 | -8.53 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -5.87 | -7.11 | -7.63 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -7.14 | -8.57 | -8.91 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -10.67 | -12.54 | -12.85 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -5.58 | -7.15 | -7.55 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -10.04 | -11.89 | -12.14 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -13.52 | -15.77 | -16.18 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -5.76 | -7.31 | -8.07 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -7.64 | -9.36 | -10.04 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -10.06 | -12.24 | -12.83 |
| MD | -7.50 | -8.31 | -8.63 | |||||||
| MAD | 7.50 | 8.31 | 8.63 | |||||||
| RMSD | 7.84 | 8.82 | 9.14 | |||||||