Density functional: PBE0
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 | -7.33 | -7.32 | -7.29 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -4.83 | -4.79 | -4.81 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -6.36 | -6.37 | -6.35 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.28 | 2.24 | 2.30 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 0.25 | 0.21 | 0.25 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 0.95 | 0.81 | 0.94 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 0.88 | 0.86 | 0.88 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -1.69 | -1.78 | -1.68 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | 3.06 | 3.06 | 3.06 |
10 | be | be_2+ | -1 | 1 | 634.8 | -2.31 | -2.31 | -2.31 |
MD | -1.51 | -1.54 | -1.50 | |||||
MAD | 2.99 | 2.98 | 2.99 | |||||
RMSD | 3.77 | 3.76 | 3.76 |