Density functional: APFD
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. | APFD | ||
|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -6.49 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -3.72 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -5.61 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 3.39 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 1.52 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 1.62 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 1.98 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -0.72 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 2.98 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.07 |
| MD | -0.71 | |||||
| MAD | 3.01 | |||||
| RMSD | 3.48 | |||||