Density functional: MPW1B95
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 | -9.63 | -9.61 | -9.61 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -6.50 | -6.41 | -6.50 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -7.91 | -7.91 | -7.91 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -1.32 | -1.36 | -1.32 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -2.79 | -2.83 | -2.79 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -0.88 | -1.04 | -0.89 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -1.72 | -1.73 | -1.72 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -3.48 | -3.58 | -3.48 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -0.28 | -0.28 | -0.28 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -4.60 | -4.60 | -4.60 |
| MD | -3.91 | -3.94 | -3.91 | |||||
| MAD | 3.91 | 3.94 | 3.91 | |||||
| RMSD | 4.94 | 4.94 | 4.94 | |||||