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 | 1 | 2 | -1 | 1 | 37.40 | 2.61 | 2.65 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 4.14 | 4.19 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 4.19 | 4.24 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 5.96 | 6.02 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 6.27 | 6.39 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 9.16 | 9.32 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 8.75 | 8.96 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 9.14 | 9.35 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 10.49 | 10.82 |
| MD | 6.75 | 6.88 | |||||
| MAD | 6.75 | 6.88 | |||||
| RMSD | 7.23 | 7.39 | |||||