Density functional: PW91P86
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | ethene | butadiene | P1/$A | -1 | -1 | 1 | -45.4 | 2.19 | 0.76 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -1.79 | -2.54 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 4.70 | 2.96 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 1.34 | 0.25 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 4.71 | 2.82 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 0.91 | -0.35 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 8.97 | 6.48 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 8.87 | 6.43 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 9.13 | 6.57 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 8.84 | 6.34 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 8.53 | 5.77 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 8.19 | 5.44 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 8.63 | 5.79 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 8.23 | 5.41 |
| MD | 5.82 | 3.72 | |||||||
| MAD | 6.07 | 4.14 | |||||||
| RMSD | 6.85 | 4.75 | |||||||