Density functional: MPWB1K
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 | -11.46 | -11.45 | -11.44 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -2.62 | -2.54 | -2.62 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -8.12 | -8.12 | -8.12 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -0.35 | -0.38 | -0.34 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -3.96 | -4.00 | -3.96 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 3.67 | 3.52 | 3.66 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -0.95 | -0.96 | -0.95 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -3.66 | -3.75 | -3.66 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -2.00 | -2.00 | -2.00 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -5.27 | -5.27 | -5.27 |
| MD | -3.47 | -3.49 | -3.47 | |||||
| MAD | 4.21 | 4.20 | 4.20 | |||||
| RMSD | 5.29 | 5.28 | 5.28 | |||||