Density functional: XLYP
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) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | -1.07 | -1.23 | -3.04 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.73 | -1.25 | -3.36 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.49 | -0.25 | -2.63 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 1.07 | 0.66 | -4.25 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.78 | 0.49 | -6.98 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 4.35 | 2.62 | -4.56 |
| MD | 0.98 | 0.18 | -4.14 | |||||||
| MAD | 1.58 | 1.08 | 4.14 | |||||||
| RMSD | 2.05 | 1.33 | 4.38 | |||||||