Density functional: M08HX
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 | 3.33 | 3.37 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 4.21 | 4.26 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 4.95 | 4.99 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 6.62 | 6.68 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 6.51 | 6.63 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 9.78 | 9.95 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 9.23 | 9.44 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 10.68 | 10.89 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 11.81 | 12.14 |
| MD | 7.46 | 7.60 | |||||
| MAD | 7.46 | 7.60 | |||||
| RMSD | 7.99 | 8.15 | |||||