Density functional: TPSS
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 | -9.54 | -9.52 | -9.48 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -6.56 | -6.49 | -6.51 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -8.98 | -9.02 | -8.96 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.57 | 0.53 | 0.60 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -3.89 | -3.94 | -3.89 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -3.56 | -3.74 | -3.58 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -0.14 | -0.16 | -0.14 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.64 | -1.78 | -1.62 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -0.29 | -0.29 | -0.29 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -1.79 | -1.79 | -1.79 |
| MD | -3.58 | -3.62 | -3.57 | |||||
| MAD | 3.69 | 3.73 | 3.69 | |||||
| RMSD | 4.99 | 5.00 | 4.97 | |||||