Density functional: DSD-PBEB95
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(BJ) | ||
---|---|---|---|---|---|---|---|
1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -10.30 | -10.27 |
2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -5.03 | -5.02 |
3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -7.50 | -7.49 |
4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -6.45 | -6.44 |
5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -5.67 | -5.67 |
6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -5.29 | -5.29 |
7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -4.74 | -4.74 |
8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -6.93 | -6.92 |
9 | mg | mg_2+ | -1 | 1 | 522.1 | -2.50 | -2.50 |
10 | be | be_2+ | -1 | 1 | 634.8 | -5.91 | -5.91 |
MD | -6.03 | -6.03 | |||||
MAD | 6.03 | 6.03 | |||||
RMSD | 6.33 | 6.33 |