Density functional: PBEhPBE
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) | D3(BJ) | ||
---|---|---|---|---|---|---|---|---|
1 | 1 | 2 | -1 | 1 | 37.40 | -1.42 | -1.44 | -1.06 |
2 | 1 | 3 | -1 | 1 | 56.87 | -3.94 | -3.97 | -3.38 |
3 | 1 | 4 | -1 | 1 | 56.89 | -3.12 | -3.12 | -2.50 |
4 | 1 | 5 | -1 | 1 | 69.89 | -4.78 | -4.82 | -4.24 |
5 | 1 | 6 | -1 | 1 | 100.48 | -16.16 | -16.41 | -15.70 |
6 | 1 | 7 | -1 | 1 | 111.72 | -12.61 | -12.98 | -12.32 |
7 | 1 | 8 | -1 | 1 | 142.18 | -21.72 | -22.20 | -21.55 |
8 | 1 | 9 | -1 | 1 | 143.96 | -15.99 | -16.42 | -15.52 |
9 | 1 | 10 | -1 | 1 | 164.88 | -14.39 | -15.13 | -14.37 |
MD | -10.46 | -10.72 | -10.07 | |||||
MAD | 10.46 | 10.72 | 10.07 | |||||
RMSD | 12.49 | 12.82 | 12.24 |