Density functional: N12
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 | -14.22 | -14.18 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -14.77 | -14.60 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -15.38 | -15.39 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -2.95 | -3.04 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -4.26 | -4.35 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -6.23 | -6.57 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -1.25 | -1.29 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -6.00 | -6.21 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -2.58 | -2.58 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -9.65 | -9.65 |
| MD | -7.73 | -7.78 | |||||
| MAD | 7.73 | 7.78 | |||||
| RMSD | 9.27 | 9.29 | |||||