Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
| # | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||
|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -5.07 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -5.81 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -7.47 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.54 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 1.27 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -0.43 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 4.51 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 1.23 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -6.26 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -13.11 |
| MD | -2.86 | |||||
| MAD | 4.77 | |||||
| RMSD | 5.97 | |||||