Density functional: M06
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 | 0.14 | 0.15 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.62 | -1.61 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -3.25 | -3.23 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.85 | -1.83 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -2.51 | -2.49 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.46 | -0.44 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | 0.45 | 0.47 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.50 | -1.47 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.97 | -3.94 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -0.58 | -0.70 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -1.58 | -1.73 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -4.22 | -4.40 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 1.41 | 1.20 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -1.17 | -1.40 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -5.02 | -5.29 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 0.04 | -0.07 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -1.00 | -1.15 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -4.36 | -4.54 |
MD | -1.73 | -1.80 | |||||||
MAD | 1.95 | 2.01 | |||||||
RMSD | 2.48 | 2.55 |