Density functional: M11L
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 | 0.26 | 0.22 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -1.85 | -1.91 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -0.39 | -0.42 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -1.62 | -1.69 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -12.25 | -12.54 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -7.89 | -8.30 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -16.30 | -16.85 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -9.91 | -10.41 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -8.45 | -9.29 |
| MD | -6.49 | -6.80 | |||||
| MAD | 6.55 | 6.85 | |||||
| RMSD | 8.52 | 8.89 | |||||