Density functional: B1B95
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 | -1.75 | -1.53 | -1.78 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -2.60 | -2.61 | -2.60 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -3.56 | -3.50 | -3.62 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -2.27 | -2.32 | -2.25 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.66 | -2.63 | -2.71 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -1.42 | -1.48 | -1.44 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | -1.43 | -1.14 | -1.45 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -2.36 | -2.24 | -2.34 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -4.01 | -3.77 | -4.02 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.23 | -1.37 | -1.42 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -0.68 | -1.97 | -1.88 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.70 | -4.40 | -4.18 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 0.29 | -1.10 | -1.06 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -1.65 | -3.30 | -3.09 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -4.51 | -6.50 | -6.34 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.12 | -1.55 | -1.75 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.76 | -2.33 | -2.45 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.87 | -4.86 | -4.83 |
| MD | -1.96 | -2.70 | -2.73 | |||||||
| MAD | 1.99 | 2.70 | 2.73 | |||||||
| RMSD | 2.36 | 3.05 | 3.05 | |||||||