Density functional: OPBE
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 | -5.81 | -5.88 | -5.56 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -13.69 | -13.35 | -13.35 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -7.16 | -7.28 | -6.89 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.53 | 0.06 | 0.80 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 4.31 | 3.80 | 4.40 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -7.42 | -7.49 | -7.44 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 2.40 | 2.31 | 2.44 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.50 | -1.37 | -1.17 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -4.98 | -4.98 | -4.98 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.13 | -2.13 | -2.13 |
| MD | -3.54 | -3.63 | -3.39 | |||||
| MAD | 4.99 | 4.86 | 4.91 | |||||
| RMSD | 6.19 | 6.11 | 6.07 | |||||