Density functional: N12SX
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(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -10.93 | -10.89 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -5.40 | -5.39 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -10.32 | -10.31 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.82 | 0.82 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -2.51 | -2.51 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 3.21 | 3.20 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 0.73 | 0.73 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -3.93 | -3.93 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -8.15 | -8.15 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -11.67 | -11.67 |
| MD | -4.81 | -4.81 | |||||
| MAD | 5.77 | 5.76 | |||||
| RMSD | 7.01 | 7.00 | |||||