Density functional: PBE
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 | -5.60 | -5.49 | -5.62 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -6.81 | -6.80 | -6.82 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -8.85 | -8.81 | -8.93 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -6.42 | -6.42 | -6.41 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -7.71 | -7.68 | -7.77 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -8.69 | -8.69 | -8.74 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | -4.95 | -4.80 | -4.98 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -6.22 | -6.14 | -6.22 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -9.21 | -9.08 | -9.25 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -7.25 | -7.92 | -8.39 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -8.54 | -9.31 | -9.70 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -12.33 | -13.32 | -13.75 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -6.96 | -7.84 | -8.26 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -11.62 | -12.65 | -13.02 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -15.41 | -16.67 | -17.14 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -7.34 | -8.11 | -8.75 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -9.22 | -10.10 | -10.71 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -11.84 | -12.95 | -13.56 |
MD | -8.61 | -9.04 | -9.34 | |||||||
MAD | 8.61 | 9.04 | 9.34 | |||||||
RMSD | 9.00 | 9.53 | 9.85 |