Density functional: PW6B95
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 | -6.18 | -6.16 | -6.16 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -1.99 | -1.92 | -1.98 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -4.23 | -4.24 | -4.23 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 3.38 | 3.35 | 3.38 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 1.28 | 1.25 | 1.28 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 3.35 | 3.22 | 3.34 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 1.38 | 1.36 | 1.38 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 0.26 | 0.18 | 0.26 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 5.09 | 5.09 | 5.09 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 0.28 | 0.28 | 0.28 |
| MD | 0.26 | 0.24 | 0.26 | |||||
| MAD | 2.74 | 2.71 | 2.74 | |||||
| RMSD | 3.35 | 3.33 | 3.35 | |||||