Density functional: TPSSh
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 | -10.32 | -10.30 | -10.27 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -3.97 | -3.91 | -3.94 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -8.54 | -8.57 | -8.53 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 1.38 | 1.33 | 1.40 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -4.06 | -4.11 | -4.06 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -0.28 | -0.46 | -0.30 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 0.52 | 0.50 | 0.52 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.63 | -1.76 | -1.61 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -1.06 | -1.06 | -1.06 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.23 | -2.23 | -2.23 |
| MD | -3.02 | -3.06 | -3.01 | |||||
| MAD | 3.40 | 3.42 | 3.39 | |||||
| RMSD | 4.72 | 4.72 | 4.70 | |||||