Density functional: SOGGA11X
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -11.23 | -11.17 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | 1.85 | 1.87 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -6.92 | -6.91 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 6.78 | 6.80 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -1.07 | -1.07 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 7.83 | 7.82 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 1.72 | 1.72 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.79 | -1.78 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | 4.83 | 4.83 |
10 | be | be_2+ | -1 | 1 | 634.8 | 5.24 | 5.24 |
MD | 0.72 | 0.74 | |||||
MAD | 4.93 | 4.92 | |||||
RMSD | 5.86 | 5.84 |