Density functional: B1P86
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 | -4.12 | -4.10 | -4.07 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | 0.02 | 0.08 | 0.04 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -2.96 | -3.00 | -2.96 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 7.04 | 6.99 | 7.05 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 3.57 | 3.52 | 3.57 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 5.60 | 5.41 | 5.58 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 4.80 | 4.77 | 4.80 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 2.55 | 2.42 | 2.56 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 4.36 | 4.36 | 4.36 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -1.67 | -1.67 | -1.67 |
| MD | 1.92 | 1.88 | 1.93 | |||||
| MAD | 3.67 | 3.63 | 3.67 | |||||
| RMSD | 4.13 | 4.09 | 4.13 | |||||