Density functional: HCTH
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 | 1.90 | 1.94 | 2.17 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -3.00 | -2.77 | -2.90 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | 0.99 | 0.99 | 1.20 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 9.26 | 9.17 | 9.48 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 13.42 | 13.32 | 13.47 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 4.13 | 3.74 | 4.13 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 9.08 | 9.04 | 9.12 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 4.63 | 4.40 | 4.81 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 11.35 | 11.35 | 11.35 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | 6.04 | 6.04 | 6.04 |
| MD | 5.78 | 5.72 | 5.89 | |||||
| MAD | 6.38 | 6.28 | 6.47 | |||||
| RMSD | 7.52 | 7.45 | 7.58 | |||||