Density functional: τHCTHhyb
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 | -5.01 | -4.98 | -4.94 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -0.35 | -0.22 | -0.33 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -4.48 | -4.48 | -4.47 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 8.30 | 8.24 | 8.32 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 4.15 | 4.09 | 4.15 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 4.10 | 3.87 | 4.08 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 4.17 | 4.15 | 4.18 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 2.51 | 2.37 | 2.52 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 2.48 | 2.48 | 2.48 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -1.86 | -1.86 | -1.86 |
| MD | 1.40 | 1.36 | 1.41 | |||||
| MAD | 3.74 | 3.67 | 3.73 | |||||
| RMSD | 4.26 | 4.21 | 4.25 | |||||