Density functional: PBEhPBE
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 | -0.70 | -0.78 | -1.32 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.50 | -0.83 | -1.46 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.08 | -0.44 | -1.23 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -0.72 | -1.02 | -2.71 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.41 | -0.58 | -3.62 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.13 | 0.71 | -3.09 |
| MD | 0.12 | -0.49 | -2.24 | |||||||
| MAD | 0.76 | 0.73 | 2.24 | |||||||
| RMSD | 1.00 | 0.75 | 2.43 | |||||||