Density functional: ωB97X-V
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. | ωB97X-V | ||
|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -10.35 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -0.94 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -9.64 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 1.76 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -3.92 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 1.84 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.11 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -4.85 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -1.65 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -3.92 |
| MD | -3.38 | |||||
| MAD | 4.10 | |||||
| RMSD | 5.18 | |||||