Density functional: PBEh1PBE
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 | -7.32 | -7.31 | -7.29 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -4.44 | -4.38 | -4.44 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -6.39 | -6.39 | -6.39 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.25 | 2.21 | 2.26 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 0.32 | 0.28 | 0.32 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 1.30 | 1.15 | 1.29 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 1.06 | 1.04 | 1.06 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.54 | -1.63 | -1.53 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 3.24 | 3.24 | 3.24 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.22 | -2.22 | -2.22 |
| MD | -1.37 | -1.40 | -1.37 | |||||
| MAD | 3.01 | 2.99 | 3.00 | |||||
| RMSD | 3.74 | 3.73 | 3.73 | |||||