Density functional: MN12SX
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 | -12.24 | -12.23 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -4.14 | -4.14 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -14.18 | -14.18 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -1.19 | -1.19 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -15.91 | -15.91 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -1.26 | -1.26 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -1.25 | -1.25 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -4.54 | -4.54 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -7.50 | -7.50 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -19.33 | -19.33 |
| MD | -8.15 | -8.15 | |||||
| MAD | 8.15 | 8.15 | |||||
| RMSD | 10.38 | 10.37 | |||||