Density functional: B98
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 | -10.16 | -10.13 | -10.09 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -2.43 | -2.28 | -2.41 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -8.76 | -8.76 | -8.74 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 4.61 | 4.55 | 4.63 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -1.25 | -1.32 | -1.25 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 1.50 | 1.24 | 1.48 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -0.65 | -0.68 | -0.65 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.75 | -1.91 | -1.74 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 2.61 | 2.61 | 2.61 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.64 | -2.64 | -2.64 |
| MD | -1.89 | -1.93 | -1.88 | |||||
| MAD | 3.64 | 3.61 | 3.62 | |||||
| RMSD | 4.78 | 4.76 | 4.76 | |||||