Density functional: LC-ωhPBE
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 | -1.13 | -0.96 | -1.15 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.69 | -1.67 | -1.69 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.96 | -1.89 | -2.02 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.15 | -0.16 | -0.13 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | 0.62 | 0.67 | 0.58 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 8.08 | 8.05 | 8.06 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 1.08 | 1.31 | 1.07 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | 0.93 | 1.05 | 0.95 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | 1.45 | 1.65 | 1.43 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -2.06 | -2.98 | -3.12 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -2.85 | -3.91 | -3.94 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -3.40 | -4.76 | -4.73 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.45 | -2.62 | -2.67 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -1.65 | -3.02 | -2.95 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -3.16 | -4.80 | -4.80 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.39 | -1.53 | -1.81 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -1.04 | -2.31 | -2.53 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -0.92 | -2.51 | -2.64 |
| MD | -0.54 | -1.13 | -1.23 | |||||||
| MAD | 1.89 | 2.55 | 2.57 | |||||||
| RMSD | 2.57 | 3.14 | 3.17 | |||||||