Density functional: B3LYP
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/$A | -1 | -1 | 1 | -45.4 | 11.76 | 8.28 | 6.27 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 7.68 | 5.72 | 2.81 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 14.76 | 10.61 | 8.57 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 11.96 | 9.29 | 6.42 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 15.18 | 10.45 | 8.19 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 12.12 | 8.92 | 5.65 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 18.24 | 12.02 | 9.35 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 17.75 | 11.82 | 9.66 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 18.39 | 11.98 | 9.27 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 17.82 | 11.72 | 9.55 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 18.78 | 11.93 | 9.14 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 18.48 | 11.70 | 9.27 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 18.98 | 11.92 | 9.09 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 18.63 | 11.69 | 9.21 |
| MD | 15.75 | 10.58 | 8.03 | |||||||
| MAD | 15.75 | 10.58 | 8.03 | |||||||
| RMSD | 16.13 | 10.73 | 8.26 | |||||||