Density functional: O3LYP
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 | -5.77 | -5.74 | -5.70 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -10.00 | -9.88 | -9.98 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -6.31 | -6.31 | -6.30 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.51 | 0.45 | 0.53 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 3.38 | 3.31 | 3.38 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -3.28 | -3.54 | -3.31 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 0.38 | 0.35 | 0.38 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -2.99 | -3.15 | -2.98 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 5.79 | 5.79 | 5.79 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -0.80 | -0.80 | -0.80 |
| MD | -1.91 | -1.95 | -1.90 | |||||
| MAD | 3.92 | 3.93 | 3.92 | |||||
| RMSD | 4.89 | 4.88 | 4.88 | |||||