Density functional: PBE1KCIS
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 | -7.70 | -7.68 | -7.64 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -9.76 | -9.61 | -9.74 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -7.88 | -7.88 | -7.87 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -0.39 | -0.45 | -0.38 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 0.28 | 0.21 | 0.28 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -3.39 | -3.64 | -3.41 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -1.80 | -1.83 | -1.80 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -3.68 | -3.83 | -3.67 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | 4.77 | 4.77 | 4.77 |
10 | be | be_2+ | -1 | 1 | 634.8 | -3.63 | -3.63 | -3.63 |
MD | -3.32 | -3.36 | -3.31 | |||||
MAD | 4.33 | 4.35 | 4.32 | |||||
RMSD | 5.30 | 5.30 | 5.29 |