Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | ethene | butadiene | P1/$A | -1 | -1 | 1 | -45.4 | 3.18 | 1.15 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -0.91 | -2.59 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 5.61 | 3.34 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 2.06 | 0.17 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 5.72 | 3.05 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 1.78 | -0.50 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 10.38 | 6.92 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 10.28 | 7.12 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 10.56 | 6.94 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 10.27 | 6.99 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 9.89 | 6.08 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 9.56 | 5.91 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 10.02 | 6.04 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 9.62 | 5.83 |
| MD | 7.00 | 4.03 | |||||||
| MAD | 7.13 | 4.47 | |||||||
| RMSD | 8.00 | 5.12 | |||||||