Density functional: RPBE
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/$A | -1 | -1 | 1 | -45.4 | 11.46 | 5.36 | -0.22 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 7.06 | 3.39 | -4.78 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 13.10 | 5.75 | -0.01 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 8.98 | 3.97 | -4.42 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 14.04 | 6.01 | -0.00 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 9.77 | 4.09 | -5.17 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 18.10 | 8.88 | 2.25 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 17.82 | 8.92 | 2.82 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 18.31 | 8.82 | 2.32 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 17.89 | 8.76 | 2.74 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 18.45 | 8.29 | 1.52 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 18.05 | 7.87 | 1.46 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 18.62 | 8.15 | 1.51 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 18.17 | 7.73 | 1.41 |
| MD | 14.99 | 6.86 | 0.10 | |||||||
| MAD | 14.99 | 6.86 | 2.19 | |||||||
| RMSD | 15.52 | 7.13 | 2.72 | |||||||