Density functional: TPSS0
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 | -11.45 | -11.43 | -11.39 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -0.14 | -0.07 | -0.09 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -8.14 | -8.16 | -8.12 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.66 | 2.61 | 2.69 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -4.24 | -4.29 | -4.24 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 4.58 | 4.40 | 4.56 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 1.50 | 1.48 | 1.50 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.59 | -1.72 | -1.57 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -2.20 | -2.20 | -2.20 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.89 | -2.89 | -2.89 |
| MD | -2.19 | -2.23 | -2.17 | |||||
| MAD | 3.94 | 3.92 | 3.93 | |||||
| RMSD | 5.11 | 5.10 | 5.10 | |||||