Density functional: B3P86
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/$A | -1 | -1 | 1 | -45.4 | 1.87 | -1.14 | -1.87 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -2.02 | -3.79 | -5.27 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 4.87 | 1.33 | 0.66 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 2.12 | -0.20 | -1.56 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 4.96 | 0.86 | 0.07 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 1.78 | -1.05 | -2.60 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 9.04 | 3.65 | 2.54 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 8.75 | 3.68 | 2.88 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 9.12 | 3.60 | 2.38 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 8.78 | 3.58 | 2.73 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 8.61 | 2.71 | 1.51 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 8.34 | 2.52 | 1.61 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 8.71 | 2.66 | 1.35 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 8.40 | 2.48 | 1.45 |
| MD | 5.95 | 1.49 | 0.42 | |||||||
| MAD | 6.24 | 2.37 | 2.04 | |||||||
| RMSD | 6.93 | 2.66 | 2.35 | |||||||