Density functional: BLYP
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 | -18.47 | -18.44 | -18.40 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | 1.67 | 1.76 | 1.70 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -13.62 | -13.62 | -13.60 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.11 | 2.05 | 2.13 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -8.06 | -8.12 | -8.06 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 8.17 | 7.96 | 8.15 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -5.02 | -5.05 | -5.02 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -7.81 | -7.93 | -7.78 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 4.81 | 4.81 | 4.81 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -1.51 | -1.51 | -1.51 |
| MD | -3.77 | -3.81 | -3.76 | |||||
| MAD | 7.12 | 7.13 | 7.12 | |||||
| RMSD | 8.81 | 8.81 | 8.80 | |||||