Density functional: DSD-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/$A | -1 | -1 | 1 | -45.4 | 3.07 | 1.86 | 1.10 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 2.99 | 2.35 | 1.13 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 4.21 | 2.74 | 1.97 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 4.40 | 3.49 | 2.28 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 4.20 | 2.58 | 1.68 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 4.19 | 3.12 | 1.72 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 6.82 | 4.68 | 3.60 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 6.69 | 4.61 | 3.77 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 6.80 | 4.59 | 3.51 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 6.70 | 4.55 | 3.72 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 5.67 | 3.29 | 2.18 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 5.60 | 3.23 | 2.29 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 5.69 | 3.24 | 2.13 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 5.68 | 3.24 | 2.29 |
| MD | 5.19 | 3.40 | 2.38 | |||||||
| MAD | 5.19 | 3.40 | 2.38 | |||||||
| RMSD | 5.35 | 3.51 | 2.54 | |||||||