Density functional: APFD
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. | APFD | ||
---|---|---|---|---|---|---|
1 | 1 | 2 | -1 | 1 | 37.40 | 1.74 |
2 | 1 | 3 | -1 | 1 | 56.87 | 1.30 |
3 | 1 | 4 | -1 | 1 | 56.89 | 1.98 |
4 | 1 | 5 | -1 | 1 | 69.89 | 2.20 |
5 | 1 | 6 | -1 | 1 | 100.48 | -4.71 |
6 | 1 | 7 | -1 | 1 | 111.72 | -0.77 |
7 | 1 | 8 | -1 | 1 | 142.18 | -6.23 |
8 | 1 | 9 | -1 | 1 | 143.96 | -2.06 |
9 | 1 | 10 | -1 | 1 | 164.88 | -0.33 |
MD | -0.76 | |||||
MAD | 2.37 | |||||
RMSD | 2.97 |