Density functional: revTPSSh
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 | -11.67 | -11.65 | -11.62 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -2.84 | -2.77 | -2.82 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -8.87 | -8.88 | -8.86 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.52 | 0.47 | 0.54 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -6.22 | -6.27 | -6.22 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -0.71 | -0.89 | -0.72 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -0.18 | -0.20 | -0.18 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -2.06 | -2.17 | -2.05 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -1.91 | -1.91 | -1.91 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.53 | -2.53 | -2.53 |
| MD | -3.65 | -3.68 | -3.64 | |||||
| MAD | 3.75 | 3.77 | 3.74 | |||||
| RMSD | 5.26 | 5.27 | 5.24 | |||||