Density functional: M06L
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) | ||
---|---|---|---|---|---|---|---|
1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -11.13 | -11.13 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -6.11 | -6.12 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -10.52 | -10.52 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -2.99 | -2.99 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -5.50 | -5.50 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -5.53 | -5.53 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -0.04 | -0.04 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 1.51 | 1.51 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | -19.20 | -19.20 |
10 | be | be_2+ | -1 | 1 | 634.8 | -21.67 | -21.67 |
MD | -8.12 | -8.12 | |||||
MAD | 8.42 | 8.42 | |||||
RMSD | 10.87 | 10.87 |