Density functional: B97-1
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 | -11.68 | -11.65 | -11.62 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -4.93 | -4.79 | -4.91 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -10.45 | -10.44 | -10.43 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.56 | 2.51 | 2.58 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -3.11 | -3.17 | -3.11 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -1.06 | -1.29 | -1.08 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.55 | -2.58 | -2.55 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -3.66 | -3.79 | -3.64 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | 1.56 | 1.56 | 1.56 |
10 | be | be_2+ | -1 | 1 | 634.8 | -4.02 | -4.02 | -4.02 |
MD | -3.73 | -3.77 | -3.72 | |||||
MAD | 4.56 | 4.58 | 4.55 | |||||
RMSD | 5.71 | 5.71 | 5.69 |