Density functional: PW1PW
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) | ||
|---|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -5.39 | -5.37 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -1.97 | -1.89 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -4.20 | -4.20 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 4.78 | 4.74 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 2.53 | 2.49 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 3.92 | 3.75 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 3.02 | 3.00 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 0.47 | 0.37 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 4.66 | 4.66 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -0.43 | -0.43 |
| MD | 0.74 | 0.71 | |||||
| MAD | 3.14 | 3.09 | |||||
| RMSD | 3.56 | 3.52 | |||||