Density functional: τHCTHhyb
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/$A | -1 | -1 | 1 | -45.4 | 4.36 | 1.51 | 0.03 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.36 | -1.15 | -3.74 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 6.89 | 3.46 | 1.98 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 3.78 | 1.63 | -0.91 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 7.08 | 3.28 | 1.52 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 3.72 | 1.21 | -1.76 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 10.85 | 5.83 | 3.58 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 10.61 | 5.74 | 4.07 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 10.94 | 5.73 | 3.49 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 10.63 | 5.59 | 3.96 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 10.65 | 5.07 | 2.78 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 10.44 | 4.89 | 3.01 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 10.74 | 4.96 | 2.68 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 10.49 | 4.78 | 2.89 |
| MD | 7.97 | 3.75 | 1.68 | |||||||
| MAD | 7.97 | 3.92 | 2.60 | |||||||
| RMSD | 8.68 | 4.30 | 2.85 | |||||||