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 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -7.70 | -7.69 | -7.67 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | 3.54 | 3.58 | 3.54 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -5.20 | -5.21 | -5.20 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 4.35 | 4.32 | 4.36 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 1.55 | 1.52 | 1.55 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 9.70 | 9.59 | 9.69 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 3.13 | 3.12 | 3.13 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.59 | -1.66 | -1.59 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -2.14 | -2.14 | -2.14 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -5.29 | -5.29 | -5.29 |
| MD | 0.04 | 0.01 | 0.04 | |||||
| MAD | 4.42 | 4.41 | 4.42 | |||||
| RMSD | 5.09 | 5.07 | 5.09 | |||||