Density functional: B3LYP-NL
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. | VV10 | ||
|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -14.69 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -10.16 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -14.33 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -2.97 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -7.60 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -5.34 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -8.42 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -9.29 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 3.58 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -5.99 |
| MD | -7.52 | |||||
| MAD | 8.24 | |||||
| RMSD | 9.08 | |||||