Density functional: mPWPW91
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 | -2.95 | -2.91 | -2.86 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -9.88 | -9.74 | -9.83 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -5.50 | -5.50 | -5.47 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.60 | 2.53 | 2.64 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 4.08 | 4.00 | 4.08 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -5.33 | -5.61 | -5.36 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 0.85 | 0.82 | 0.85 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 0.25 | 0.08 | 0.28 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 5.50 | 5.50 | 5.50 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -0.67 | -0.67 | -0.67 |
| MD | -1.10 | -1.15 | -1.08 | |||||
| MAD | 3.76 | 3.74 | 3.76 | |||||
| RMSD | 4.69 | 4.68 | 4.68 | |||||