Density functional: B3P86
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 | -1.98 | -1.96 | -1.93 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -0.02 | 0.05 | 0.00 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -1.51 | -1.55 | -1.50 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 7.94 | 7.89 | 7.96 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 5.63 | 5.58 | 5.63 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 5.39 | 5.20 | 5.37 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 5.68 | 5.66 | 5.68 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 3.78 | 3.64 | 3.79 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 6.84 | 6.84 | 6.84 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 0.11 | 0.11 | 0.11 |
| MD | 3.19 | 3.15 | 3.20 | |||||
| MAD | 3.89 | 3.85 | 3.88 | |||||
| RMSD | 4.73 | 4.68 | 4.73 | |||||