Density functional: revPBE
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/$A | -1 | -1 | 1 | -45.4 | 10.54 | 4.89 | 2.61 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 6.09 | 2.97 | -0.88 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 12.36 | 5.52 | 3.47 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 8.23 | 3.81 | 0.33 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 13.20 | 5.69 | 3.31 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 8.86 | 3.78 | -0.26 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 17.51 | 8.48 | 5.40 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 17.26 | 8.49 | 6.10 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 17.73 | 8.40 | 5.36 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 17.33 | 8.32 | 5.95 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 17.71 | 7.63 | 4.59 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 17.31 | 7.22 | 4.65 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 17.88 | 7.48 | 4.47 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 17.43 | 7.07 | 4.51 |
| MD | 14.24 | 6.41 | 3.54 | |||||||
| MAD | 14.24 | 6.41 | 3.71 | |||||||
| RMSD | 14.83 | 6.68 | 4.18 | |||||||