Density functional: B1P86
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/$A | -1 | -1 | 1 | -45.4 | -0.25 | -3.18 | -3.79 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -4.01 | -5.75 | -7.09 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 2.74 | -0.71 | -1.25 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 0.19 | -2.07 | -3.29 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 2.79 | -1.22 | -1.87 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -0.21 | -2.98 | -4.37 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 6.75 | 1.49 | 0.53 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 6.45 | 1.51 | 0.84 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 6.79 | 1.41 | 0.33 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 6.46 | 1.40 | 0.67 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 6.27 | 0.51 | -0.53 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 6.02 | 0.35 | -0.42 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 6.33 | 0.44 | -0.72 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 6.05 | 0.29 | -0.61 |
| MD | 3.74 | -0.61 | -1.54 | |||||||
| MAD | 4.38 | 1.66 | 1.88 | |||||||
| RMSD | 5.06 | 2.19 | 2.70 | |||||||