Density functional: PW91P86
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | reac1 | ts1 | -1 | 1 | 36.76 | -5.62 | -5.51 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -6.76 | -6.76 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -8.63 | -8.61 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -6.52 | -6.54 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -7.65 | -7.64 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -8.46 | -8.49 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | -5.12 | -4.98 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -6.27 | -6.21 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -9.04 | -8.93 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -10.03 | -10.55 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -11.19 | -11.79 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -14.69 | -15.47 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -9.77 | -10.40 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -14.04 | -14.79 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -17.57 | -18.49 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -10.06 | -10.72 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -11.77 | -12.50 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -14.11 | -15.03 |
MD | -9.85 | -10.19 | |||||||
MAD | 9.85 | 10.19 | |||||||
RMSD | 10.42 | 10.86 |