Density functional: MPW2PLYP
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 | -9.58 | -9.56 | -9.56 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -1.27 | -1.22 | -1.26 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -6.61 | -6.61 | -6.60 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -1.10 | -1.12 | -1.09 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -1.96 | -1.99 | -1.96 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -0.58 | -0.69 | -0.59 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.22 | -2.23 | -2.22 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -4.84 | -4.90 | -4.83 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 5.57 | 5.57 | 5.57 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -1.20 | -1.20 | -1.20 |
| MD | -2.38 | -2.40 | -2.38 | |||||
| MAD | 3.49 | 3.51 | 3.49 | |||||
| RMSD | 4.51 | 4.51 | 4.50 | |||||