Density functional: MPW1KCIS
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 | -6.54 | -6.51 | -6.43 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -10.50 | -10.31 | -10.45 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -7.49 | -7.49 | -7.46 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 0.21 | 0.14 | 0.26 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | 1.53 | 1.45 | 1.54 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | -4.43 | -4.75 | -4.46 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | -1.40 | -1.44 | -1.40 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -2.74 | -2.93 | -2.70 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 3.64 | 3.64 | 3.64 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -3.76 | -3.76 | -3.76 |
| MD | -3.15 | -3.20 | -3.12 | |||||
| MAD | 4.23 | 4.24 | 4.21 | |||||
| RMSD | 5.18 | 5.17 | 5.15 | |||||