Density functional: M11L
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 | 0.75 | 0.88 | ||
2 | reac2 | ts2 | -1 | 1 | 36.21 | -0.07 | -0.07 | ||
3 | reac3 | ts3 | -1 | 1 | 60.95 | -2.97 | -2.94 | ||
4 | reac4 | ts4 | -1 | 1 | 47.52 | -1.38 | -1.41 | ||
5 | reac5 | ts5 | -1 | 1 | 65.68 | -3.88 | -3.86 | ||
6 | reac6 | ts6 | -1 | 1 | 81.24 | -5.36 | -5.39 | ||
7 | reac7 | ts7 | -1 | 1 | 32.00 | 1.37 | 1.54 | ||
8 | reac8 | ts8 | -1 | 1 | 28.97 | -0.18 | -0.11 | ||
9 | reac9 | ts9 | -1 | 1 | 58.80 | -3.58 | -3.44 | ||
10 | reac1 | h2o | ts1h2o | -1 | -1 | 1 | 5.40 | 1.14 | 0.48 |
11 | reac2 | h2o | ts2h2o | -1 | -1 | 1 | 2.68 | 2.05 | 1.29 |
12 | reac3 | h2o | ts3h2o | -1 | -1 | 1 | 28.78 | -2.67 | -3.66 |
13 | reac4 | h2o | ts4h2o | -1 | -1 | 1 | 8.68 | 3.34 | 2.53 |
14 | reac5 | h2o | ts5h2o | -1 | -1 | 1 | 33.89 | -1.28 | -2.24 |
15 | reac6 | h2o | ts6h2o | -1 | -1 | 1 | 59.63 | -3.48 | -4.64 |
16 | reac7 | h2o | ts7h2o | -1 | -1 | 1 | 5.83 | 1.31 | 0.47 |
17 | reac8 | h2o | ts8h2o | -1 | -1 | 1 | 3.54 | 1.36 | 0.45 |
18 | reac9 | h2o | ts9h2o | -1 | -1 | 1 | 33.22 | -4.37 | -5.54 |
MD | -0.99 | -1.43 | |||||||
MAD | 2.25 | 2.28 | |||||||
RMSD | 2.69 | 2.88 |