Density functional: PWPB95
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 | -0.86 | -0.78 | -0.87 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.35 | -1.35 | -1.34 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -1.86 | -1.83 | -1.87 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.94 | -0.95 | -0.92 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -1.04 | -1.02 | -1.04 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.26 | -0.28 | -0.26 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.42 | -0.30 | -0.41 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -0.92 | -0.86 | -0.90 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -1.76 | -1.67 | -1.75 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.07 | -0.51 | -0.41 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -0.36 | -0.87 | -0.71 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -1.58 | -2.25 | -2.01 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 0.30 | -0.25 | -0.10 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -0.82 | -1.48 | -1.25 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -2.26 | -3.05 | -2.80 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.24 | -0.32 | -0.26 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.13 | -0.74 | -0.65 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.57 | -2.35 | -2.17 |
MD | -0.87 | -1.16 | -1.10 | |||||||
MAD | 0.93 | 1.16 | 1.10 | |||||||
RMSD | 1.14 | 1.40 | 1.32 |