Density functional: B2PLYP
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/$A | -1 | -1 | 1 | -45.4 | 5.97 | 4.13 | 3.43 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 4.79 | 3.80 | 2.52 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 7.67 | 5.46 | 4.80 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 7.03 | 5.64 | 4.45 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 7.74 | 5.27 | 4.47 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 6.89 | 5.26 | 3.86 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 10.59 | 7.31 | 6.34 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 10.37 | 7.21 | 6.52 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 10.64 | 7.24 | 6.27 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 10.40 | 7.13 | 6.46 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 9.91 | 6.27 | 5.30 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 9.77 | 6.16 | 5.38 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 10.00 | 6.23 | 5.25 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 9.87 | 6.15 | 5.37 |
| MD | 8.69 | 5.95 | 5.03 | |||||||
| MAD | 8.69 | 5.95 | 5.03 | |||||||
| RMSD | 8.89 | 6.04 | 5.16 | |||||||