Density functional: BMK
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 | -10.72 | -10.68 | -10.66 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | 1.84 | 2.02 | 1.86 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -9.53 | -9.53 | -9.52 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.88 | 2.81 | 2.89 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -4.39 | -4.48 | -4.39 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 0.49 | 0.19 | 0.47 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.84 | -2.88 | -2.84 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -2.09 | -2.27 | -2.08 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -3.23 | -3.23 | -3.23 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -13.97 | -13.97 | -13.97 |
| MD | -4.16 | -4.20 | -4.15 | |||||
| MAD | 5.20 | 5.20 | 5.19 | |||||
| RMSD | 6.74 | 6.75 | 6.74 | |||||