Density functional: B3LYP
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 | -10.76 | -10.73 | -10.68 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -4.76 | -4.66 | -4.70 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -9.47 | -9.49 | -9.44 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.36 | 2.29 | 2.40 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -1.97 | -2.04 | -1.97 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 0.33 | 0.08 | 0.31 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -3.46 | -3.49 | -3.46 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -4.42 | -4.58 | -4.38 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 9.22 | 9.22 | 9.22 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 0.78 | 0.78 | 0.78 |
| MD | -2.21 | -2.26 | -2.19 | |||||
| MAD | 4.75 | 4.74 | 4.73 | |||||
| RMSD | 5.96 | 5.96 | 5.93 | |||||