Density functional: O3LYP
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 | -3.52 | -3.31 | -3.55 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -4.77 | -4.76 | -4.76 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -5.78 | -5.71 | -5.84 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -4.26 | -4.30 | -4.23 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -4.62 | -4.58 | -4.67 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -5.06 | -5.10 | -5.07 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | -3.40 | -3.10 | -3.42 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -4.62 | -4.48 | -4.58 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -6.39 | -6.15 | -6.41 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -5.93 | -7.08 | -7.29 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -7.00 | -8.32 | -8.37 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -9.23 | -10.95 | -10.92 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -5.09 | -6.53 | -6.63 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -7.51 | -9.21 | -9.14 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -11.62 | -13.67 | -13.72 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -5.96 | -7.39 | -7.93 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -7.29 | -8.87 | -9.32 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -8.83 | -10.84 | -11.18 |
MD | -6.16 | -6.91 | -7.06 | |||||||
MAD | 6.16 | 6.91 | 7.06 | |||||||
RMSD | 6.50 | 7.47 | 7.61 |