Density functional: RPBE
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 | -7.38 | -7.44 | -7.10 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -11.77 | -11.57 | -11.61 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -9.25 | -9.33 | -8.99 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 1.38 | 1.07 | 1.66 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 0.36 | 0.05 | 0.45 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -7.66 | -7.76 | -7.64 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.18 | -2.25 | -2.14 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -2.73 | -2.67 | -2.48 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 6.73 | 6.73 | 6.73 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 2.56 | 2.56 | 2.56 |
| MD | -2.99 | -3.06 | -2.85 | |||||
| MAD | 5.20 | 5.14 | 5.13 | |||||
| RMSD | 6.35 | 6.34 | 6.24 | |||||