Density functional: M062X
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 | AM2 | AD2 | 2 | -1 | 1.34 | -0.21 | -0.01 |
| 2 | AM3 | AD3 | 2 | -1 | 1.99 | -0.25 | 0.12 |
| 3 | AM4 | AD4 | 2 | -1 | 2.89 | -0.48 | 0.09 |
| 4 | AM5 | AD5 | 2 | -1 | 3.78 | -0.62 | 0.18 |
| 5 | AM6 | AD6 | 2 | -1 | 4.60 | -0.64 | 0.38 |
| 6 | AM7 | AD7 | 2 | -1 | 5.55 | -0.43 | 0.82 |
| MD | -0.44 | 0.26 | |||||
| MAD | 0.44 | 0.27 | |||||
| RMSD | 0.47 | 0.38 | |||||