Density functional: PBE0
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/$A | -1 | -1 | 1 | -45.4 | -3.50 | -5.61 | -6.41 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -7.05 | -8.27 | -9.57 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | -0.65 | -3.16 | -3.93 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -3.14 | -4.77 | -6.00 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | -0.61 | -3.52 | -4.39 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -3.62 | -5.60 | -7.01 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 3.70 | -0.15 | -1.20 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 3.40 | -0.23 | -1.04 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 3.73 | -0.26 | -1.34 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 3.39 | -0.36 | -1.18 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 2.77 | -1.49 | -2.58 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 2.54 | -1.64 | -2.55 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 2.82 | -1.58 | -2.72 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 2.55 | -1.76 | -2.71 |
| MD | 0.45 | -2.74 | -3.76 | |||||||
| MAD | 3.10 | 2.74 | 3.76 | |||||||
| RMSD | 3.43 | 3.66 | 4.52 | |||||||