Density functional: OLYP
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 | -12.26 | -12.31 | -11.98 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -15.39 | -14.97 | -15.03 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -12.86 | -12.97 | -12.53 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -1.91 | -2.44 | -1.57 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -1.28 | -1.92 | -1.15 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -9.65 | -9.39 | -9.63 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -5.08 | -5.14 | -5.03 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -7.68 | -7.32 | -7.23 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 3.26 | 3.26 | 3.26 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 1.24 | 1.24 | 1.24 |
| MD | -6.16 | -6.20 | -5.96 | |||||
| MAD | 7.06 | 7.10 | 6.87 | |||||
| RMSD | 8.65 | 8.57 | 8.44 | |||||