Density functional: B2GPPLYP
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 | -9.19 | -9.18 | -9.17 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -0.70 | -0.64 | -0.69 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -5.70 | -5.70 | -5.70 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | -2.48 | -2.51 | -2.47 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -1.79 | -1.82 | -1.79 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -1.14 | -1.24 | -1.14 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -1.91 | -1.92 | -1.91 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -5.16 | -5.23 | -5.16 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 2.27 | 2.27 | 2.27 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -3.68 | -3.68 | -3.68 |
| MD | -2.95 | -2.96 | -2.94 | |||||
| MAD | 3.40 | 3.42 | 3.40 | |||||
| RMSD | 4.21 | 4.22 | 4.20 | |||||