Density functional: PWPB95
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/$A | -1 | -1 | 1 | -45.4 | 2.38 | 1.12 | 1.16 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.99 | 0.32 | -0.12 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 2.38 | 0.87 | 1.00 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 1.13 | 0.19 | -0.12 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 2.92 | 1.23 | 1.30 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 1.51 | 0.39 | -0.00 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 5.16 | 2.91 | 2.91 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 5.30 | 3.12 | 3.28 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 5.23 | 2.90 | 2.89 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 5.38 | 3.12 | 3.29 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 4.45 | 1.95 | 1.99 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 4.33 | 1.83 | 2.00 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 4.55 | 1.95 | 1.99 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 4.49 | 1.92 | 2.08 |
| MD | 3.59 | 1.70 | 1.69 | |||||||
| MAD | 3.59 | 1.70 | 1.72 | |||||||
| RMSD | 3.92 | 1.98 | 2.05 | |||||||