Density functional: BPBE
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 | -5.40 | -5.36 | -5.31 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -12.22 | -12.05 | -12.15 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -7.90 | -7.95 | -7.87 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.41 | 0.35 | 0.46 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 1.69 | 1.59 | 1.69 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -7.74 | -8.10 | -7.78 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -1.05 | -1.09 | -1.05 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.74 | -2.01 | -1.71 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 0.99 | 0.99 | 0.99 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -4.03 | -4.03 | -4.03 |
| MD | -3.70 | -3.76 | -3.68 | |||||
| MAD | 4.32 | 4.35 | 4.30 | |||||
| RMSD | 5.70 | 5.72 | 5.68 | |||||