Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|
1 | 1 | 2 | -1 | 1 | 37.40 | -1.53 | -0.67 |
2 | 1 | 3 | -1 | 1 | 56.87 | -3.57 | -2.24 |
3 | 1 | 4 | -1 | 1 | 56.89 | -3.22 | -1.85 |
4 | 1 | 5 | -1 | 1 | 69.89 | -4.96 | -3.60 |
5 | 1 | 6 | -1 | 1 | 100.48 | -15.81 | -14.05 |
6 | 1 | 7 | -1 | 1 | 111.72 | -12.18 | -10.41 |
7 | 1 | 8 | -1 | 1 | 142.18 | -21.15 | -19.27 |
8 | 1 | 9 | -1 | 1 | 143.96 | -16.16 | -13.72 |
9 | 1 | 10 | -1 | 1 | 164.88 | -14.27 | -11.84 |
MD | -10.32 | -8.63 | |||||
MAD | 10.32 | 8.63 | |||||
RMSD | 12.30 | 10.68 |