Density functional: PKZB
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -15.94 | -15.25 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -18.43 | -14.63 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -16.89 | -15.64 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -5.52 | -3.16 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -7.96 | -6.23 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -15.21 | -15.16 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -5.30 | -5.55 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -6.15 | -5.15 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -4.61 | -4.61 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -1.53 | -1.53 |
| MD | -9.75 | -8.69 | |||||
| MAD | 9.75 | 8.69 | |||||
| RMSD | 11.37 | 10.25 | |||||