Density functional: PBEhPBE
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 | -3.72 | -3.70 | -3.68 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -12.35 | -12.24 | -12.34 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -6.92 | -6.92 | -6.91 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.21 | 0.16 | 0.22 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 2.58 | 2.53 | 2.58 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -7.90 | -8.10 | -7.92 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -0.73 | -0.75 | -0.73 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.37 | -1.49 | -1.37 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 7.38 | 7.38 | 7.38 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -0.71 | -0.71 | -0.71 |
| MD | -2.35 | -2.38 | -2.35 | |||||
| MAD | 4.39 | 4.40 | 4.38 | |||||
| RMSD | 5.84 | 5.84 | 5.83 | |||||