Density functional: PBE
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/$A | -1 | -1 | 1 | -45.4 | 2.98 | 0.89 | -0.34 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -1.11 | -2.38 | -3.98 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 5.29 | 2.86 | 1.57 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 1.63 | 0.01 | -1.62 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 5.56 | 2.67 | 1.32 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 1.50 | -0.51 | -2.32 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 10.26 | 6.47 | 4.91 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 10.11 | 6.58 | 5.22 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 10.45 | 6.55 | 4.93 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 10.12 | 6.49 | 5.10 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 9.68 | 5.53 | 3.85 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 9.33 | 5.24 | 3.74 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 9.80 | 5.54 | 3.79 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 9.40 | 5.24 | 3.66 |
| MD | 6.78 | 3.66 | 2.13 | |||||||
| MAD | 6.94 | 4.07 | 3.31 | |||||||
| RMSD | 7.83 | 4.69 | 3.65 | |||||||