Density functional: MN12L
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 | -21.15 | -21.14 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -10.78 | -10.78 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -22.85 | -22.85 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -9.12 | -9.12 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -20.93 | -20.93 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -10.69 | -10.69 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -1.14 | -1.14 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -7.11 | -7.11 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -19.37 | -19.37 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -23.26 | -23.26 |
| MD | -14.64 | -14.64 | |||||
| MAD | 14.64 | 14.64 | |||||
| RMSD | 16.40 | 16.40 | |||||