Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | 0.98 | 0.07 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 0.61 | 0.24 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.73 | 0.62 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 2.85 | 2.75 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.95 | 2.38 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 3.08 | 4.78 |
| MD | 1.70 | 1.81 | |||||||
| MAD | 1.70 | 1.81 | |||||||
| RMSD | 1.97 | 2.47 | |||||||