Density functional: PBE0
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 | -1.26 | -1.32 | -1.65 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.72 | -0.94 | -1.16 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.00 | -0.35 | -0.51 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -2.53 | -2.68 | -3.02 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.50 | -1.14 | -1.46 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.44 | 0.53 | 0.45 |
| MD | -0.60 | -0.98 | -1.22 | |||||||
| MAD | 1.08 | 1.16 | 1.37 | |||||||
| RMSD | 1.35 | 1.39 | 1.62 | |||||||