Density functional: LC-ωhPBE
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/$A | -1 | -1 | 1 | -45.4 | -9.88 | -12.44 | -13.26 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -10.46 | -11.86 | -13.49 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | -6.80 | -9.90 | -10.62 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -6.70 | -8.68 | -10.13 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | -7.09 | -10.58 | -11.47 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -7.18 | -9.50 | -11.24 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | -3.71 | -8.26 | -9.44 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | -3.94 | -8.33 | -9.12 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | -3.34 | -8.08 | -9.25 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | -3.53 | -8.08 | -8.85 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | -5.44 | -10.52 | -11.68 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | -5.58 | -10.62 | -11.50 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | -4.96 | -10.24 | -11.39 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | -5.14 | -10.34 | -11.22 |
| MD | -5.98 | -9.82 | -10.90 | |||||||
| MAD | 5.98 | 9.82 | 10.90 | |||||||
| RMSD | 6.35 | 9.91 | 10.99 | |||||||