Density functional: B1B95
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 | -10.10 | -10.07 | -10.04 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -9.09 | -8.94 | -9.07 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -9.07 | -9.07 | -9.06 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -2.62 | -2.68 | -2.60 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -3.35 | -3.42 | -3.35 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -3.82 | -4.08 | -3.84 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -3.01 | -3.04 | -3.01 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -4.35 | -4.51 | -4.34 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | -2.14 | -2.14 | -2.14 |
10 | be | be_2+ | -1 | 1 | 634.8 | -6.24 | -6.24 | -6.24 |
MD | -5.38 | -5.42 | -5.37 | |||||
MAD | 5.38 | 5.42 | 5.37 | |||||
RMSD | 6.09 | 6.10 | 6.08 |