Density functional: OPBE
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/$A | -1 | -1 | 1 | -45.4 | 1.16 | -8.66 | -13.26 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -3.88 | -9.95 | -16.93 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 2.68 | -8.96 | -13.41 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -2.31 | -10.29 | -16.99 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 3.81 | -8.88 | -13.79 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -1.67 | -10.80 | -18.40 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 10.29 | -4.72 | -10.53 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 9.88 | -4.57 | -9.53 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 10.46 | -4.96 | -10.69 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 9.96 | -4.88 | -9.75 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 9.11 | -7.21 | -13.31 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 8.65 | -7.64 | -13.19 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 9.21 | -7.58 | -13.59 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 8.70 | -7.99 | -13.49 |
| MD | 5.43 | -7.65 | -13.35 | |||||||
| MAD | 6.56 | 7.65 | 13.35 | |||||||
| RMSD | 7.45 | 7.92 | 13.60 | |||||||