Density functional: BMK
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 | 0.73 | 0.98 | 0.71 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -0.45 | -0.46 | -0.45 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.02 | -0.96 | -1.07 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | 0.39 | 0.33 | 0.42 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | 0.14 | 0.17 | 0.11 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | 3.61 | 3.54 | 3.60 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.80 | 1.14 | 0.80 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.13 | -0.99 | -1.09 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -1.89 | -1.62 | -1.88 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 1.43 | 0.13 | 0.37 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | 0.78 | -0.69 | -0.30 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -0.37 | -2.31 | -1.69 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 1.18 | -0.39 | -0.04 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | 0.10 | -1.77 | -1.20 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -0.23 | -2.51 | -1.88 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.92 | -0.72 | -0.58 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.06 | -1.85 | -1.62 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.32 | -3.61 | -3.13 |
| MD | 0.20 | -0.64 | -0.50 | |||||||
| MAD | 0.92 | 1.34 | 1.16 | |||||||
| RMSD | 1.23 | 1.70 | 1.51 | |||||||