Density functional: DSD-PBEP86
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/$A | -1 | -1 | 1 | -45.4 | -0.75 | -2.46 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -0.69 | -2.29 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.08 | -1.86 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 0.27 | -1.56 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 0.12 | -2.03 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 0.16 | -1.95 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 2.55 | -0.08 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 2.50 | 0.08 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 2.52 | -0.16 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 2.52 | 0.05 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 1.33 | -1.51 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 1.29 | -1.45 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 1.35 | -1.56 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 1.35 | -1.44 |
| MD | 1.04 | -1.30 | |||||||
| MAD | 1.25 | 1.32 | |||||||
| RMSD | 1.55 | 1.56 | |||||||