Density functional: B2PLYP
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 | -9.18 | -9.16 | -9.14 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -2.75 | -2.68 | -2.73 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -6.58 | -6.58 | -6.57 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -2.12 | -2.16 | -2.11 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -1.86 | -1.89 | -1.85 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -2.84 | -2.98 | -2.85 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.66 | -2.67 | -2.66 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -5.08 | -5.17 | -5.07 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 4.23 | 4.23 | 4.23 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.39 | -2.39 | -2.39 |
| MD | -3.12 | -3.15 | -3.11 | |||||
| MAD | 3.97 | 3.99 | 3.96 | |||||
| RMSD | 4.56 | 4.57 | 4.55 | |||||