Density functional: HSE03
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 | 4.28 | 4.29 | 4.32 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | 7.89 | 7.95 | 7.89 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | 5.54 | 5.53 | 5.54 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 14.56 | 14.52 | 14.57 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 12.61 | 12.57 | 12.61 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 13.89 | 13.75 | 13.88 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 12.76 | 12.75 | 12.76 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 9.97 | 9.88 | 9.98 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 12.94 | 12.94 | 12.94 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 7.81 | 7.81 | 7.81 |
| MD | 10.22 | 10.20 | 10.23 | |||||
| MAD | 10.22 | 10.20 | 10.23 | |||||
| RMSD | 10.80 | 10.76 | 10.80 | |||||