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 | 1 | 2 | -1 | 1 | 37.40 | 3.76 | 3.80 | 4.04 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 4.45 | 4.51 | 4.89 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 5.14 | 5.23 | 5.62 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 6.01 | 6.04 | 6.41 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 1.39 | 1.28 | 1.70 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 6.98 | 6.78 | 7.15 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 2.61 | 2.33 | 2.69 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 6.20 | 5.97 | 6.50 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 10.65 | 10.15 | 10.56 |
| MD | 5.25 | 5.12 | 5.51 | |||||
| MAD | 5.25 | 5.12 | 5.51 | |||||
| RMSD | 5.83 | 5.68 | 6.04 | |||||