Density functional: PKZB
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 | 1 | 2 | -1 | 1 | 37.40 | -2.02 | -0.59 |
2 | 1 | 3 | -1 | 1 | 56.87 | -5.09 | -2.93 |
3 | 1 | 4 | -1 | 1 | 56.89 | -4.14 | -1.87 |
4 | 1 | 5 | -1 | 1 | 69.89 | -5.63 | -3.31 |
5 | 1 | 6 | -1 | 1 | 100.48 | -17.82 | -15.42 |
6 | 1 | 7 | -1 | 1 | 111.72 | -14.74 | -12.55 |
7 | 1 | 8 | -1 | 1 | 142.18 | -24.59 | -22.77 |
8 | 1 | 9 | -1 | 1 | 143.96 | -18.38 | -15.18 |
9 | 1 | 10 | -1 | 1 | 164.88 | -18.08 | -15.63 |
MD | -12.28 | -10.03 | |||||
MAD | 12.28 | 10.03 | |||||
RMSD | 14.46 | 12.53 |