Density functional: PW6B95
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 | -0.43 | -0.33 | -0.44 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.26 | -1.26 | -1.25 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.99 | -1.96 | -2.01 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.86 | -0.88 | -0.85 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -1.14 | -1.12 | -1.15 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 0.27 | 0.25 | 0.27 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.08 | 0.06 | -0.08 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -0.96 | -0.89 | -0.94 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -2.36 | -2.24 | -2.35 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.16 | -0.71 | -0.64 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -0.51 | -1.14 | -1.01 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.11 | -2.94 | -2.73 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 0.16 | -0.53 | -0.41 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -1.40 | -2.22 | -2.02 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -3.37 | -4.35 | -4.14 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.08 | -0.60 | -0.58 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.40 | -1.16 | -1.11 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.28 | -3.25 | -3.10 |
| MD | -1.04 | -1.40 | -1.36 | |||||||
| MAD | 1.10 | 1.44 | 1.39 | |||||||
| RMSD | 1.45 | 1.83 | 1.76 | |||||||