Density functional: τHCTH
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 | -1.69 | -1.68 | -1.54 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -2.60 | -2.41 | -2.55 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -2.42 | -2.44 | -2.37 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 9.41 | 9.28 | 9.48 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 9.19 | 9.04 | 9.20 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 4.32 | 4.04 | 4.29 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 7.35 | 7.29 | 7.35 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 3.78 | 3.62 | 3.82 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 1.65 | 1.65 | 1.65 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 0.03 | 0.03 | 0.03 |
| MD | 2.90 | 2.84 | 2.94 | |||||
| MAD | 4.24 | 4.15 | 4.23 | |||||
| RMSD | 5.27 | 5.17 | 5.28 | |||||