Density functional: X3LYP
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 | -11.66 | -11.63 | -11.59 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -5.39 | -5.27 | -5.36 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -10.28 | -10.30 | -10.26 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 1.46 | 1.42 | 1.48 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -3.01 | -3.08 | -3.01 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -0.20 | -0.40 | -0.22 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -4.25 | -4.28 | -4.25 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -5.33 | -5.51 | -5.31 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 9.50 | 9.50 | 9.50 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 0.61 | 0.61 | 0.61 |
| MD | -2.85 | -2.89 | -2.84 | |||||
| MAD | 5.17 | 5.20 | 5.16 | |||||
| RMSD | 6.47 | 6.48 | 6.45 | |||||