Density functional: DSD-PBEB95
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 | AM2 | AD2 | 2 | -1 | 1.34 | -0.47 | 0.15 |
2 | AM3 | AD3 | 2 | -1 | 1.99 | -0.77 | 0.22 |
3 | AM4 | AD4 | 2 | -1 | 2.89 | -1.06 | 0.40 |
4 | AM5 | AD5 | 2 | -1 | 3.78 | -1.52 | 0.38 |
5 | AM6 | AD6 | 2 | -1 | 4.60 | -1.57 | 0.82 |
6 | AM7 | AD7 | 2 | -1 | 5.55 | -1.86 | 1.00 |
MD | -1.21 | 0.49 | |||||
MAD | 1.21 | 0.49 | |||||
RMSD | 1.30 | 0.58 |