Density functional: rPW86PBE
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/$A | -1 | -1 | 1 | -45.4 | 12.87 | 10.53 | 9.47 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 8.75 | 7.36 | 5.81 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 15.58 | 12.83 | 11.75 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 12.18 | 10.37 | 8.86 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 15.96 | 12.74 | 11.58 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 12.39 | 10.17 | 8.46 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 19.67 | 15.43 | 14.05 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 19.49 | 15.52 | 14.38 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 19.86 | 15.51 | 14.06 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 19.51 | 15.43 | 14.26 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 20.11 | 15.46 | 13.98 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 19.74 | 15.16 | 13.89 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 20.28 | 15.50 | 13.95 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 19.87 | 15.20 | 13.85 |
| MD | 16.88 | 13.37 | 12.02 | |||||||
| MAD | 16.88 | 13.37 | 12.02 | |||||||
| RMSD | 17.29 | 13.63 | 12.32 | |||||||