Density functional: revPBE
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 | -7.48 | -7.47 | -7.36 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -12.65 | -12.42 | -12.51 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -9.55 | -9.58 | -9.47 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.35 | 0.18 | 0.45 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 0.03 | -0.16 | 0.05 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -8.47 | -8.80 | -8.50 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -2.50 | -2.57 | -2.50 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -3.09 | -3.26 | -2.98 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 4.14 | 4.14 | 4.14 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -0.14 | -0.14 | -0.14 |
| MD | -3.94 | -4.01 | -3.88 | |||||
| MAD | 4.84 | 4.87 | 4.81 | |||||
| RMSD | 6.42 | 6.43 | 6.36 | |||||