Density functional: DSD-BLYP
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 | -9.13 | -9.12 | -9.10 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -1.61 | -1.55 | -1.60 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -5.68 | -5.68 | -5.68 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -4.06 | -4.08 | -4.04 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -2.39 | -2.42 | -2.39 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -2.97 | -3.07 | -2.98 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.79 | -2.80 | -2.78 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -5.95 | -6.01 | -5.94 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 0.91 | 0.91 | 0.91 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -4.52 | -4.52 | -4.52 |
| MD | -3.82 | -3.83 | -3.81 | |||||
| MAD | 4.00 | 4.02 | 3.99 | |||||
| RMSD | 4.62 | 4.64 | 4.61 | |||||