Density functional: mPW1PW91
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 | -0.76 | -0.58 | -0.79 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -1.77 | -1.76 | -1.78 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -2.64 | -2.58 | -2.72 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.31 | -1.33 | -1.29 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -1.68 | -1.64 | -1.74 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -0.48 | -0.50 | -0.51 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | -0.53 | -0.27 | -0.55 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -1.71 | -1.59 | -1.69 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.05 | -2.83 | -3.07 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | -2.70 | -3.74 | -4.08 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | -3.52 | -4.71 | -4.92 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -5.15 | -6.68 | -6.86 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | -2.19 | -3.50 | -3.75 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -3.82 | -5.37 | -5.50 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -6.79 | -8.67 | -8.90 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | -2.77 | -4.02 | -4.58 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | -3.76 | -5.16 | -5.66 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -5.19 | -6.96 | -7.39 |
MD | -2.77 | -3.44 | -3.65 | |||||||
MAD | 2.77 | 3.44 | 3.65 | |||||||
RMSD | 3.24 | 4.18 | 4.39 |