Density functional: PBEhPBE
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 | -5.23 | -5.07 | -5.24 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -6.48 | -6.48 | -6.48 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -8.45 | -8.41 | -8.49 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -6.00 | -6.04 | -5.97 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -7.24 | -7.22 | -7.26 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -8.44 | -8.48 | -8.44 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | -4.54 | -4.32 | -4.55 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -5.81 | -5.72 | -5.78 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -8.73 | -8.55 | -8.73 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -7.04 | -7.91 | -7.89 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -8.35 | -9.33 | -9.21 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -12.02 | -13.31 | -13.08 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -7.13 | -8.19 | -8.11 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -11.69 | -12.96 | -12.73 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -14.91 | -16.43 | -16.24 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -7.07 | -8.16 | -8.35 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -8.95 | -10.15 | -10.27 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -11.42 | -12.93 | -12.94 |
MD | -8.31 | -8.87 | -8.88 | |||||||
MAD | 8.31 | 8.87 | 8.88 | |||||||
RMSD | 8.71 | 9.40 | 9.38 |