Density functional: PBEh1PBE
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/$A | -1 | -1 | 1 | -45.4 | -2.60 | -4.67 | -5.25 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -6.13 | -7.28 | -8.61 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.44 | -2.04 | -2.57 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -1.92 | -3.50 | -4.73 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 0.39 | -2.43 | -3.11 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -2.45 | -4.33 | -5.80 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 4.63 | 0.88 | -0.26 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 4.36 | 0.79 | 0.02 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 4.66 | 0.75 | -0.41 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 4.34 | 0.63 | -0.13 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 3.79 | -0.37 | -1.53 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 3.57 | -0.53 | -1.40 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 3.84 | -0.50 | -1.67 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 3.57 | -0.68 | -1.56 |
| MD | 1.46 | -1.66 | -2.64 | |||||||
| MAD | 3.33 | 2.10 | 2.65 | |||||||
| RMSD | 3.68 | 2.92 | 3.62 | |||||||