Density functional: mPW1LYP
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | ethene | butadiene | P1/$A | -1 | -1 | 1 | -45.4 | 10.43 | 7.24 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 6.57 | 4.90 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 13.46 | 9.58 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 11.07 | 8.65 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 13.80 | 9.57 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 11.20 | 8.39 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 16.42 | 10.88 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 15.89 | 10.48 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 16.54 | 10.84 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 15.96 | 10.40 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 17.06 | 10.93 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 16.74 | 10.62 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 17.24 | 10.93 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 16.89 | 10.63 |
| MD | 14.23 | 9.57 | |||||||
| MAD | 14.23 | 9.57 | |||||||
| RMSD | 14.58 | 9.72 | |||||||