Density functional: PBE
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 | -3.82 | -3.81 | -3.78 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -12.86 | -12.84 | -12.82 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -6.99 | -7.02 | -6.98 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.22 | 0.19 | 0.25 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 2.46 | 2.43 | 2.46 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -8.38 | -8.50 | -8.40 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -0.88 | -0.89 | -0.88 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.55 | -1.64 | -1.53 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 7.11 | 7.11 | 7.11 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -0.82 | -0.82 | -0.82 |
| MD | -2.55 | -2.58 | -2.54 | |||||
| MAD | 4.51 | 4.53 | 4.50 | |||||
| RMSD | 6.00 | 6.01 | 5.99 | |||||