Density functional: mPW1PW91
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 | -6.55 | -6.52 | -6.48 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -2.23 | -2.14 | -2.20 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -5.14 | -5.16 | -5.13 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 4.37 | 4.31 | 4.39 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 1.67 | 1.61 | 1.67 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 3.60 | 3.38 | 3.58 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 2.38 | 2.35 | 2.38 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -0.15 | -0.29 | -0.13 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 2.12 | 2.12 | 2.12 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -1.99 | -1.99 | -1.99 |
| MD | -0.19 | -0.23 | -0.18 | |||||
| MAD | 3.02 | 2.99 | 3.01 | |||||
| RMSD | 3.51 | 3.47 | 3.49 | |||||