Density functional: DSD-BLYP
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 | -0.22 | -0.14 | -0.23 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -0.62 | -0.62 | -0.62 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -0.81 | -0.79 | -0.85 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | 0.02 | 0.00 | 0.03 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | 0.13 | 0.14 | 0.10 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | 0.92 | 0.90 | 0.91 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.21 | 0.32 | 0.18 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -0.14 | -0.09 | -0.14 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -0.46 | -0.37 | -0.50 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.40 | -0.83 | -0.99 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -0.93 | -1.43 | -1.53 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -1.59 | -2.24 | -2.33 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -0.41 | -0.95 | -1.08 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -0.99 | -1.62 | -1.69 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -1.64 | -2.41 | -2.55 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.21 | -0.75 | -1.03 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.72 | -1.32 | -1.57 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.33 | -2.10 | -2.31 |
MD | -0.51 | -0.79 | -0.90 | |||||||
MAD | 0.65 | 0.95 | 1.04 | |||||||
RMSD | 0.82 | 1.20 | 1.30 |