Density functional: BHLYP
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 | -2.76 | -2.84 | -3.44 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -1.76 | -2.10 | -2.57 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.48 | -1.02 | -1.43 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -2.89 | -3.18 | -4.03 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.71 | -1.72 | -2.81 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.89 | 0.45 | -0.35 |
| MD | -1.12 | -1.74 | -2.44 | |||||||
| MAD | 1.75 | 1.88 | 2.44 | |||||||
| RMSD | 1.98 | 2.11 | 2.73 | |||||||