Density functional: mPWLYP
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 | -9.75 | -9.74 | -9.71 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -12.50 | -12.45 | -12.47 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -11.65 | -11.67 | -11.63 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -0.55 | -0.60 | -0.53 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -2.05 | -2.09 | -2.05 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -8.59 | -8.76 | -8.61 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -6.92 | -6.94 | -6.92 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -6.11 | -6.23 | -6.10 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 13.44 | 13.44 | 13.44 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 2.53 | 2.53 | 2.53 |
| MD | -4.22 | -4.25 | -4.20 | |||||
| MAD | 7.41 | 7.44 | 7.40 | |||||
| RMSD | 8.59 | 8.61 | 8.58 | |||||