Density functional: O3LYP
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/$A | -1 | -1 | 1 | -45.4 | -1.11 | -4.36 | -5.81 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -5.38 | -7.13 | -9.79 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 1.92 | -1.99 | -3.41 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -1.36 | -3.82 | -6.38 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 2.07 | -2.30 | -4.02 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -1.81 | -4.70 | -7.71 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 7.46 | 1.69 | -0.65 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 7.04 | 1.47 | -0.21 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 7.59 | 1.59 | -0.73 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 7.07 | 1.30 | -0.35 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 6.19 | -0.22 | -2.58 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 5.82 | -0.53 | -2.44 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 6.30 | -0.34 | -2.70 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 5.88 | -0.66 | -2.57 |
| MD | 3.41 | -1.43 | -3.53 | |||||||
| MAD | 4.79 | 2.29 | 3.53 | |||||||
| RMSD | 5.36 | 3.00 | 4.51 | |||||||