Density functional: XLYP
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 | -10.20 | -10.18 | -10.05 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -11.03 | -10.82 | -10.97 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -11.54 | -11.56 | -11.48 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.66 | 0.53 | 0.72 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -1.86 | -2.01 | -1.86 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -7.28 | -7.59 | -7.31 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -6.71 | -6.76 | -6.70 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -5.77 | -5.95 | -5.72 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 13.24 | 13.24 | 13.24 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 3.18 | 3.18 | 3.18 |
| MD | -3.73 | -3.79 | -3.70 | |||||
| MAD | 7.15 | 7.18 | 7.12 | |||||
| RMSD | 8.24 | 8.26 | 8.21 | |||||