Density functional: HSE03
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/$A | -1 | -1 | 1 | -45.4 | -2.45 | -4.43 | -5.14 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -6.12 | -7.21 | -8.63 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.74 | -1.62 | -2.30 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -1.66 | -3.16 | -4.50 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 0.68 | -2.01 | -2.85 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -2.21 | -4.00 | -5.59 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 5.02 | 1.44 | 0.16 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 4.74 | 1.32 | 0.41 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 5.04 | 1.29 | 0.01 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 4.70 | 1.14 | 0.25 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 4.24 | 0.25 | -1.05 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 4.01 | 0.08 | -0.95 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 4.27 | 0.12 | -1.19 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 3.99 | -0.08 | -1.11 |
| MD | 1.79 | -1.21 | -2.32 | |||||||
| MAD | 3.56 | 2.01 | 2.44 | |||||||
| RMSD | 3.92 | 2.82 | 3.49 | |||||||