Density functional: mPW1LYP
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -13.74 | -13.71 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -5.11 | -4.95 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -11.74 | -11.74 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.94 | 0.88 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -4.78 | -4.86 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 0.10 | -0.18 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -5.59 | -5.62 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -6.65 | -6.81 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 9.96 | 9.96 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 1.13 | 1.13 |
| MD | -3.55 | -3.59 | |||||
| MAD | 5.97 | 5.98 | |||||
| RMSD | 7.43 | 7.44 | |||||