Density functional: OLYP
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/$A | -1 | -1 | 1 | -45.4 | 13.74 | 3.08 | -1.13 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 8.64 | 1.49 | -5.16 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 15.51 | 3.26 | -1.00 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 10.81 | 2.09 | -4.60 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 16.83 | 3.45 | -1.11 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 11.92 | 1.88 | -5.51 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 21.69 | 6.02 | 0.86 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 21.08 | 6.06 | 1.55 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 21.93 | 5.83 | 0.81 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 21.20 | 5.77 | 1.38 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 21.84 | 5.08 | -0.51 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 21.34 | 4.68 | -0.52 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 22.04 | 4.80 | -0.65 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 21.49 | 4.40 | -0.68 |
| MD | 17.86 | 4.13 | -1.16 | |||||||
| MAD | 17.86 | 4.13 | 1.82 | |||||||
| RMSD | 18.46 | 4.41 | 2.52 | |||||||