Density functional: B2GPPLYP
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 | 0.10 | 0.19 | 0.09 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -0.38 | -0.38 | -0.38 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -0.54 | -0.52 | -0.57 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | 0.29 | 0.27 | 0.30 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | 0.45 | 0.46 | 0.43 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | 1.53 | 1.51 | 1.53 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.45 | 0.58 | 0.44 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | 0.03 | 0.08 | 0.04 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -0.28 | -0.18 | -0.30 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.66 | -1.13 | -1.20 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.19 | -1.73 | -1.73 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -1.80 | -2.49 | -2.46 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -0.68 | -1.25 | -1.28 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -1.19 | -1.87 | -1.83 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -1.84 | -2.66 | -2.66 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -0.49 | -1.08 | -1.24 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.97 | -1.61 | -1.74 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -1.56 | -2.38 | -2.46 |
MD | -0.48 | -0.79 | -0.84 | |||||||
MAD | 0.80 | 1.13 | 1.15 | |||||||
RMSD | 0.98 | 1.40 | 1.43 |