Density functional: DSD-PBEP86
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 | -1.46 | -1.25 |
2 | 1 | 3 | -1 | 1 | 56.87 | -3.31 | -2.99 |
3 | 1 | 4 | -1 | 1 | 56.89 | -0.66 | -0.32 |
4 | 1 | 5 | -1 | 1 | 69.89 | -1.35 | -1.04 |
5 | 1 | 6 | -1 | 1 | 100.48 | -14.70 | -14.37 |
6 | 1 | 7 | -1 | 1 | 111.72 | -8.98 | -8.70 |
7 | 1 | 8 | -1 | 1 | 142.18 | -19.14 | -18.90 |
8 | 1 | 9 | -1 | 1 | 143.96 | -12.64 | -12.24 |
9 | 1 | 10 | -1 | 1 | 164.88 | -8.45 | -8.19 |
MD | -7.86 | -7.56 | |||||
MAD | 7.86 | 7.56 | |||||
RMSD | 10.06 | 9.82 |