Density functional: rPW86PBE
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 | -3.25 | -3.13 | -3.28 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -4.37 | -4.35 | -4.38 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -6.13 | -6.09 | -6.20 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -3.58 | -3.58 | -3.56 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -4.81 | -4.78 | -4.86 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -6.52 | -6.52 | -6.56 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -2.01 | -1.83 | -2.03 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -3.14 | -3.05 | -3.13 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -5.93 | -5.78 | -5.96 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -3.43 | -4.20 | -4.57 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -4.64 | -5.53 | -5.81 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -7.95 | -9.08 | -9.38 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -4.29 | -5.28 | -5.60 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -8.83 | -10.00 | -10.24 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -10.03 | -11.45 | -11.78 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -3.00 | -3.90 | -4.43 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -4.80 | -5.81 | -6.31 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -6.92 | -8.20 | -8.67 |
| MD | -5.20 | -5.70 | -5.93 | |||||||
| MAD | 5.20 | 5.70 | 5.93 | |||||||
| RMSD | 5.62 | 6.22 | 6.45 | |||||||