Density functional: revTPSS
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 | -11.19 | -11.16 | -11.14 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -5.51 | -5.43 | -5.47 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -9.51 | -9.51 | -9.49 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -0.57 | -0.62 | -0.54 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -6.45 | -6.50 | -6.44 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -4.24 | -4.44 | -4.26 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -1.09 | -1.11 | -1.09 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -2.29 | -2.42 | -2.27 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | -1.49 | -1.49 | -1.49 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -2.34 | -2.34 | -2.34 |
| MD | -4.47 | -4.50 | -4.45 | |||||
| MAD | 4.47 | 4.50 | 4.45 | |||||
| RMSD | 5.66 | 5.67 | 5.64 | |||||