Density functional: ωB97X-V
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. | ωB97X-V | ||||
---|---|---|---|---|---|---|---|---|
1 | reac1 | ts1 | -1 | 1 | 36.76 | 0.21 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -0.08 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.19 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | 0.81 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | 0.48 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | 6.98 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | 1.97 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | 1.92 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | 1.38 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -1.57 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -2.00 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -3.21 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -1.07 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -2.24 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -2.95 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.41 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.77 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.54 |
MD | -0.18 | |||||||
MAD | 1.71 | |||||||
RMSD | 2.30 |