Density functional: BLYP
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/$A | -1 | -1 | 1 | -45.4 | 4.56 | 1.83 | 0.37 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.95 | -0.54 | -2.81 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 8.00 | 4.73 | 3.28 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 6.55 | 4.48 | 2.27 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 8.24 | 4.56 | 2.89 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 6.37 | 3.92 | 1.36 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 10.12 | 5.24 | 3.28 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 9.45 | 4.77 | 3.24 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 10.11 | 5.03 | 3.09 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 9.46 | 4.62 | 3.11 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 10.78 | 5.36 | 3.37 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 10.58 | 5.22 | 3.51 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 10.89 | 5.27 | 3.28 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 10.64 | 5.11 | 3.40 |
| MD | 8.34 | 4.26 | 2.40 | |||||||
| MAD | 8.34 | 4.33 | 2.80 | |||||||
| RMSD | 8.78 | 4.54 | 2.94 | |||||||