Density functional: BP86
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 | -0.77 | -0.73 | -0.69 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -7.69 | -7.57 | -7.65 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -3.52 | -3.57 | -3.51 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 5.19 | 5.13 | 5.22 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 5.84 | 5.77 | 5.84 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -3.38 | -3.66 | -3.41 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 3.13 | 3.10 | 3.13 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 2.76 | 2.55 | 2.77 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | 6.95 | 6.95 | 6.95 |
10 | be | be_2+ | -1 | 1 | 634.8 | -0.99 | -0.99 | -0.99 |
MD | 0.75 | 0.70 | 0.77 | |||||
MAD | 4.02 | 4.00 | 4.02 | |||||
RMSD | 4.60 | 4.57 | 4.59 |