Density functional: rPW86PBE
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 | -0.01 | 0.00 | 0.03 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -3.86 | -3.82 | -3.82 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -1.80 | -1.83 | -1.78 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 7.23 | 7.19 | 7.25 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 7.33 | 7.30 | 7.34 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 0.07 | -0.07 | 0.05 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 2.56 | 2.55 | 2.57 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 3.05 | 2.95 | 3.07 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 14.91 | 14.91 | 14.91 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 5.09 | 5.09 | 5.09 |
| MD | 3.46 | 3.43 | 3.47 | |||||
| MAD | 4.59 | 4.57 | 4.59 | |||||
| RMSD | 6.23 | 6.22 | 6.23 | |||||