Density functional: M06
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | 1.46 | 1.52 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 0.96 | 1.06 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 1.20 | 1.32 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 1.74 | 1.82 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -3.99 | -3.90 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -0.43 | -0.37 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -5.85 | -5.77 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -2.35 | -2.26 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -0.97 | -0.91 |
| MD | -0.91 | -0.83 | |||||
| MAD | 2.11 | 2.10 | |||||
| RMSD | 2.67 | 2.65 | |||||