Density functional: M11
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | 1 | 2 | -1 | 1 | 37.40 | 5.21 | 5.30 |
2 | 1 | 3 | -1 | 1 | 56.87 | 7.28 | 7.42 |
3 | 1 | 4 | -1 | 1 | 56.89 | 7.96 | 8.11 |
4 | 1 | 5 | -1 | 1 | 69.89 | 10.68 | 10.80 |
5 | 1 | 6 | -1 | 1 | 100.48 | 17.38 | 17.53 |
6 | 1 | 7 | -1 | 1 | 111.72 | 18.05 | 18.19 |
7 | 1 | 8 | -1 | 1 | 142.18 | 22.98 | 23.15 |
8 | 1 | 9 | -1 | 1 | 143.96 | 21.63 | 21.82 |
9 | 1 | 10 | -1 | 1 | 164.88 | 20.26 | 20.45 |
MD | 14.60 | 14.75 | |||||
MAD | 14.60 | 14.75 | |||||
RMSD | 15.96 | 16.10 |