Density functional: HSE06
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 | -7.61 | -7.60 | -7.58 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -4.76 | -4.76 | -4.75 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -6.68 | -6.73 | -6.67 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.08 | 2.08 | 2.09 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 0.09 | 0.07 | 0.09 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 1.04 | 0.98 | 1.03 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 0.77 | 0.76 | 0.77 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.78 | -1.86 | -1.78 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 3.14 | 3.14 | 3.14 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.59 | -2.59 | -2.59 |
| MD | -1.63 | -1.65 | -1.63 | |||||
| MAD | 3.05 | 3.06 | 3.05 | |||||
| RMSD | 3.88 | 3.89 | 3.88 | |||||