Density functional: B97-1
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 | -0.24 | -0.46 | ||
| 2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.49 | -1.49 | -1.49 | ||
| 3 | reac3 | ts3 | -1 | 1 | 60.95 | -2.81 | -2.76 | -2.87 | ||
| 4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.15 | -1.19 | -1.12 | ||
| 5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.09 | -2.07 | -2.13 | ||
| 6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.88 | -0.93 | -0.89 | ||
| 7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.02 | 0.28 | -0.01 | ||
| 8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.40 | -1.30 | -1.39 | ||
| 9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.26 | -3.06 | -3.30 | ||
| 10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -1.68 | -2.65 | -2.73 |
| 11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -2.59 | -3.70 | -3.64 |
| 12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -4.64 | -6.11 | -5.95 |
| 13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.59 | -2.77 | -2.77 |
| 14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -3.97 | -5.38 | -5.22 |
| 15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -6.13 | -7.85 | -7.75 |
| 16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -1.93 | -3.17 | -3.40 |
| 17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -3.12 | -4.47 | -4.64 |
| 18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -4.96 | -6.69 | -6.72 |
| MD | -2.45 | -3.09 | -3.14 | |||||||
| MAD | 2.45 | 3.12 | 3.14 | |||||||
| RMSD | 2.93 | 3.79 | 3.80 | |||||||