Density functional: B3PW91
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 | -5.03 | -5.00 | -4.95 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -2.49 | -2.37 | -2.43 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -4.23 | -4.27 | -4.21 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 5.06 | 5.00 | 5.10 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 3.16 | 3.09 | 3.16 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 3.09 | 2.82 | 3.06 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 2.96 | 2.93 | 2.96 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | 0.82 | 0.62 | 0.84 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | 2.87 | 2.87 | 2.87 |
10 | be | be_2+ | -1 | 1 | 634.8 | -1.72 | -1.72 | -1.72 |
MD | 0.45 | 0.40 | 0.47 | |||||
MAD | 3.14 | 3.07 | 3.13 | |||||
RMSD | 3.39 | 3.34 | 3.38 |