Density functional: SOGGA11X
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | 1 | 2 | -1 | 1 | 37.40 | 3.62 | 4.07 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 4.48 | 5.18 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 5.00 | 5.77 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 6.35 | 7.02 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 4.11 | 4.71 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 8.41 | 8.82 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 6.19 | 6.46 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 8.57 | 9.22 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 11.57 | 11.69 |
| MD | 6.48 | 6.99 | |||||
| MAD | 6.48 | 6.99 | |||||
| RMSD | 6.93 | 7.37 | |||||