Density functional: BPBE
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/$A | -1 | -1 | 1 | -45.4 | 7.22 | 2.07 | 0.40 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 2.73 | -0.18 | -3.28 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 9.52 | 3.46 | 1.82 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 5.50 | 1.64 | -1.34 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 10.00 | 3.18 | 1.24 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 5.60 | 0.95 | -2.44 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 14.82 | 5.85 | 3.47 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 14.67 | 6.14 | 4.39 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 15.04 | 5.83 | 3.37 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 14.74 | 5.98 | 4.21 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 14.60 | 4.78 | 2.28 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 14.24 | 4.53 | 2.51 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 14.76 | 4.69 | 2.10 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 14.35 | 4.47 | 2.33 |
| MD | 11.27 | 3.81 | 1.50 | |||||||
| MAD | 11.27 | 3.84 | 2.51 | |||||||
| RMSD | 12.04 | 4.28 | 2.74 | |||||||