Density functional: XLYP
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 | -1.22 | -1.27 | -0.18 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.25 | -3.32 | -1.66 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.15 | -3.16 | -1.44 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -4.97 | -5.08 | -3.37 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -15.31 | -15.85 | -13.64 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -11.32 | -12.11 | -9.87 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -19.91 | -21.00 | -18.68 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -15.66 | -16.63 | -13.59 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -12.86 | -14.56 | -11.54 |
| MD | -9.74 | -10.33 | -8.22 | |||||
| MAD | 9.74 | 10.33 | 8.22 | |||||
| RMSD | 11.63 | 12.36 | 10.36 | |||||