Density functional: PBEhPBE
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/$A | -1 | -1 | 1 | -45.4 | 4.19 | 1.77 | 1.11 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.13 | -1.15 | -2.75 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 6.76 | 3.85 | 3.28 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 3.25 | 1.44 | -0.02 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 6.91 | 3.70 | 2.89 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 3.07 | 0.94 | -0.80 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 11.55 | 7.31 | 6.08 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 11.43 | 7.29 | 6.55 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 11.73 | 7.33 | 6.08 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 11.42 | 7.15 | 6.42 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 11.07 | 6.35 | 5.13 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 10.72 | 6.02 | 5.15 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 11.19 | 6.30 | 5.06 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 10.78 | 5.95 | 5.06 |
| MD | 8.16 | 4.59 | 3.52 | |||||||
| MAD | 8.16 | 4.75 | 4.03 | |||||||
| RMSD | 9.03 | 5.34 | 4.56 | |||||||