Density functional: B97-2
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 | -11.87 | -11.83 | -11.71 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -6.03 | -5.83 | -5.98 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -9.92 | -9.92 | -9.85 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 1.26 | 1.18 | 1.34 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -1.66 | -1.76 | -1.65 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 0.36 | 0.02 | 0.33 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -1.09 | -1.13 | -1.09 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -4.54 | -4.75 | -4.48 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -3.83 | -3.83 | -3.83 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -6.77 | -6.77 | -6.77 |
| MD | -4.41 | -4.46 | -4.37 | |||||
| MAD | 4.73 | 4.70 | 4.70 | |||||
| RMSD | 6.02 | 6.01 | 5.97 | |||||