Density functional: B97-2
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 | -0.33 | -0.04 | -0.44 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.31 | -1.32 | -1.35 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -2.37 | -2.30 | -2.60 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -0.74 | -0.81 | -0.73 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -1.35 | -1.31 | -1.55 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.78 | -0.86 | -0.84 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.31 | 0.70 | 0.07 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -0.83 | -0.67 | -0.97 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -2.42 | -2.11 | -2.77 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.03 | -1.52 | -2.56 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -0.82 | -2.50 | -3.27 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.65 | -4.86 | -5.70 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 0.47 | -1.33 | -2.21 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -1.64 | -3.78 | -4.44 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -4.00 | -6.60 | -7.71 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.14 | -1.74 | -3.27 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -0.92 | -2.97 | -4.34 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -2.48 | -5.09 | -6.44 |
MD | -1.21 | -2.17 | -2.84 | |||||||
MAD | 1.31 | 2.25 | 2.85 | |||||||
RMSD | 1.68 | 2.84 | 3.54 |