Density functional: HISS
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 | -1.85 | -1.89 | -2.26 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -1.15 | -1.33 | -1.80 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.46 | -0.75 | -1.42 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -3.01 | -3.13 | -4.39 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.90 | -1.42 | -3.93 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 0.82 | 0.07 | -3.53 |
| MD | -1.09 | -1.41 | -2.89 | |||||||
| MAD | 1.36 | 1.43 | 2.89 | |||||||
| RMSD | 1.61 | 1.72 | 3.10 | |||||||