Density functional: HSE06
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/$A | -1 | -1 | 1 | -45.4 | -2.21 | -3.86 | -4.44 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -5.83 | -6.92 | -7.78 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.81 | -1.03 | -1.70 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -1.59 | -2.84 | -3.79 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 0.78 | -1.47 | -2.17 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -2.13 | -3.75 | -4.77 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 5.06 | 2.06 | 1.04 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 4.78 | 2.08 | 1.15 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 5.07 | 2.03 | 0.88 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 4.75 | 1.98 | 0.98 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 4.27 | 1.05 | -0.14 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 4.05 | 0.92 | -0.13 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 4.30 | 1.03 | -0.29 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 4.02 | 0.87 | -0.31 |
| MD | 1.87 | -0.56 | -1.53 | |||||||
| MAD | 3.55 | 2.28 | 2.11 | |||||||
| RMSD | 3.90 | 2.78 | 3.04 | |||||||