Density functional: TPSS1KCIS
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 | -12.22 | -12.19 | -12.13 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -6.89 | -6.72 | -6.86 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -10.53 | -10.53 | -10.51 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -1.02 | -1.08 | -0.99 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -5.44 | -5.52 | -5.44 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -2.23 | -2.52 | -2.25 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.17 | -2.21 | -2.17 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -4.53 | -4.71 | -4.51 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -0.96 | -0.96 | -0.96 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -4.22 | -4.22 | -4.22 |
| MD | -5.02 | -5.07 | -5.00 | |||||
| MAD | 5.02 | 5.07 | 5.00 | |||||
| RMSD | 6.22 | 6.23 | 6.20 | |||||