Density functional: PWPB95
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 | -8.68 | -8.67 | -8.66 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -4.83 | -4.78 | -4.83 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -6.61 | -6.61 | -6.61 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -3.09 | -3.11 | -3.08 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -3.72 | -3.75 | -3.72 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -3.23 | -3.33 | -3.24 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.99 | -3.01 | -2.99 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -4.23 | -4.29 | -4.22 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 0.21 | 0.21 | 0.21 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -3.27 | -3.27 | -3.27 |
| MD | -4.04 | -4.06 | -4.04 | |||||
| MAD | 4.09 | 4.10 | 4.09 | |||||
| RMSD | 4.62 | 4.63 | 4.62 | |||||