Density functional: BP86
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 | ethene | butadiene | P1/$A | -1 | -1 | 1 | -45.4 | 7.05 | 2.91 | 1.92 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 2.66 | 0.27 | -1.89 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 9.50 | 4.62 | 3.70 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 5.63 | 2.48 | 0.46 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 9.83 | 4.27 | 3.18 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 5.60 | 1.78 | -0.51 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 14.25 | 6.93 | 5.49 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 14.08 | 7.15 | 6.18 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 14.45 | 6.96 | 5.42 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 14.11 | 7.01 | 6.01 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 14.16 | 6.16 | 4.64 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 13.81 | 5.91 | 4.79 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 14.30 | 6.11 | 4.49 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 13.91 | 5.88 | 4.64 |
| MD | 10.95 | 4.89 | 3.47 | |||||||
| MAD | 10.95 | 4.89 | 3.81 | |||||||
| RMSD | 11.67 | 5.34 | 4.24 | |||||||