Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | ethene | butadiene | P1/$A | -1 | -1 | 1 | -45.4 | 11.69 | 9.27 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 9.42 | 5.40 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 13.09 | 10.96 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 11.42 | 7.84 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 13.16 | 10.71 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 11.33 | 7.16 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 15.60 | 12.37 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 15.51 | 12.93 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 15.51 | 12.31 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 15.34 | 12.79 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 15.34 | 12.12 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 14.98 | 12.21 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 15.19 | 12.00 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 14.84 | 12.09 |
| MD | 13.75 | 10.73 | |||||||
| MAD | 13.75 | 10.73 | |||||||
| RMSD | 13.89 | 10.97 | |||||||