Density functional: TPSSh
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 | -0.92 | -0.99 | -1.43 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.26 | -0.56 | -0.85 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.56 | 0.09 | -0.12 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -1.41 | -1.61 | -2.06 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.48 | -0.39 | -0.82 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.67 | 1.44 | 1.33 |
| MD | 0.19 | -0.34 | -0.66 | |||||||
| MAD | 1.05 | 0.85 | 1.10 | |||||||
| RMSD | 1.33 | 1.01 | 1.26 | |||||||