Density functional: SCAN
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) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -8.60 | -8.60 | -8.59 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -5.24 | -5.27 | -5.24 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -7.78 | -7.79 | -7.78 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.25 | 2.23 | 2.25 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 1.79 | 1.78 | 1.79 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -0.72 | -0.72 | -0.72 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 4.67 | 4.67 | 4.67 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 1.81 | 1.80 | 1.82 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -4.35 | -4.35 | -4.35 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -12.02 | -12.02 | -12.02 |
| MD | -2.82 | -2.83 | -2.82 | |||||
| MAD | 4.92 | 4.93 | 4.92 | |||||
| RMSD | 5.99 | 6.00 | 5.99 | |||||