Density functional: DSD-PBEB95
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | ethene | butadiene | P1/$A | -1 | -1 | 1 | -45.4 | 0.37 | -1.34 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.08 | -1.49 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.29 | -1.64 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 0.01 | -1.78 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 0.73 | -1.46 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 0.34 | -1.75 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 2.83 | 0.02 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 2.91 | 0.37 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 2.84 | -0.04 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 2.98 | 0.37 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 1.77 | -1.28 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 1.68 | -1.22 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 1.82 | -1.31 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 1.81 | -1.16 |
| MD | 1.46 | -0.98 | |||||||
| MAD | 1.46 | 1.09 | |||||||
| RMSD | 1.83 | 1.24 | |||||||