Density functional: PW91
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 | -1.34 | -1.13 |
2 | 1 | 3 | -1 | 1 | 56.87 | -3.84 | -3.51 |
3 | 1 | 4 | -1 | 1 | 56.89 | -3.02 | -2.65 |
4 | 1 | 5 | -1 | 1 | 69.89 | -4.68 | -4.38 |
5 | 1 | 6 | -1 | 1 | 100.48 | -16.03 | -15.79 |
6 | 1 | 7 | -1 | 1 | 111.72 | -12.44 | -12.32 |
7 | 1 | 8 | -1 | 1 | 142.18 | -21.55 | -21.48 |
8 | 1 | 9 | -1 | 1 | 143.96 | -15.77 | -15.55 |
9 | 1 | 10 | -1 | 1 | 164.88 | -14.11 | -14.18 |
MD | -10.31 | -10.11 | |||||
MAD | 10.31 | 10.11 | |||||
RMSD | 12.34 | 12.23 |