Density functional: PW91P86
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 | 2.51 | 2.52 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -6.28 | -6.21 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -0.85 | -0.85 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 6.88 | 6.85 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 8.42 | 8.38 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -1.87 | -1.99 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 5.19 | 5.18 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 4.84 | 4.77 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | 13.93 | 13.93 |
10 | be | be_2+ | -1 | 1 | 634.8 | 3.75 | 3.75 |
MD | 3.65 | 3.63 | |||||
MAD | 5.45 | 5.45 | |||||
RMSD | 6.53 | 6.52 |