Density functional: LC-ωhPBE
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 | 0.26 | 0.28 | 0.31 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | 5.09 | 5.18 | 5.11 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -0.35 | -0.35 | -0.34 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 4.47 | 4.41 | 4.49 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 6.43 | 6.37 | 6.43 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 6.91 | 6.71 | 6.89 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 5.55 | 5.53 | 5.55 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 1.41 | 1.30 | 1.42 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -0.37 | -0.37 | -0.37 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 0.69 | 0.69 | 0.69 |
| MD | 3.01 | 2.98 | 3.02 | |||||
| MAD | 3.15 | 3.12 | 3.16 | |||||
| RMSD | 4.11 | 4.06 | 4.11 | |||||