Density functional: revTPSS0
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 | -12.34 | -12.32 | -12.30 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | 1.12 | 1.17 | 1.13 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -8.17 | -8.19 | -8.17 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.22 | 2.17 | 2.23 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -5.81 | -5.85 | -5.81 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 4.53 | 4.38 | 4.52 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 1.17 | 1.16 | 1.17 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.68 | -1.78 | -1.67 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -2.52 | -2.52 | -2.52 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.82 | -2.82 | -2.82 |
| MD | -2.43 | -2.46 | -2.42 | |||||
| MAD | 4.24 | 4.23 | 4.23 | |||||
| RMSD | 5.46 | 5.45 | 5.45 | |||||