Density functional: B1LYP
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 | -15.05 | -15.02 | -14.96 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -5.88 | -5.75 | -5.85 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -12.91 | -12.92 | -12.89 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.09 | 0.02 | 0.12 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -5.90 | -5.97 | -5.89 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -0.72 | -0.99 | -0.74 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -6.51 | -6.54 | -6.51 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -7.60 | -7.77 | -7.58 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 7.30 | 7.30 | 7.30 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -0.84 | -0.84 | -0.84 |
| MD | -4.80 | -4.85 | -4.78 | |||||
| MAD | 6.28 | 6.31 | 6.27 | |||||
| RMSD | 7.86 | 7.87 | 7.83 | |||||