Density functional: X3LYP
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/$A | -1 | -1 | 1 | -45.4 | 10.16 | 6.88 | 5.52 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 6.21 | 4.36 | 1.96 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 13.21 | 9.43 | 7.96 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 10.64 | 8.26 | 5.80 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 13.53 | 9.27 | 7.56 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 10.72 | 7.84 | 5.04 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 16.52 | 11.11 | 8.73 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 16.03 | 10.88 | 9.01 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 16.65 | 11.07 | 8.66 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 16.10 | 10.80 | 8.92 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 16.97 | 11.00 | 8.54 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 16.66 | 10.75 | 8.66 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 17.16 | 11.00 | 8.50 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 16.80 | 10.76 | 8.62 |
| MD | 14.10 | 9.53 | 7.39 | |||||||
| MAD | 14.10 | 9.53 | 7.39 | |||||||
| RMSD | 14.48 | 9.73 | 7.65 | |||||||