Density functional: M11
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 | -4.01 | -4.01 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -1.85 | -1.85 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -7.26 | -7.26 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 1.38 | 1.38 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -1.42 | -1.42 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 3.43 | 3.42 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 0.20 | 0.20 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -4.73 | -4.73 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | -6.85 | -6.85 |
10 | be | be_2+ | -1 | 1 | 634.8 | -1.54 | -1.54 |
MD | -2.26 | -2.26 | |||||
MAD | 3.27 | 3.26 | |||||
RMSD | 3.99 | 3.99 |