Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -9.80 | -9.64 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -10.39 | -10.43 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -10.55 | -10.37 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 1.05 | 1.42 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 0.38 | 0.67 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -5.10 | -4.88 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.09 | -2.00 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -4.02 | -3.81 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -1.08 | -1.08 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -5.66 | -5.66 |
| MD | -4.73 | -4.58 | |||||
| MAD | 5.01 | 5.00 | |||||
| RMSD | 6.29 | 6.22 | |||||