Density functional: HSE06
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 | -1.33 | -1.35 | -1.63 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.80 | -0.85 | -1.17 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.10 | -0.19 | -0.56 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -2.26 | -2.23 | -2.78 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.44 | -0.63 | -1.49 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.40 | 1.18 | 0.15 |
| MD | -0.59 | -0.68 | -1.24 | |||||||
| MAD | 1.06 | 1.07 | 1.29 | |||||||
| RMSD | 1.27 | 1.25 | 1.54 | |||||||