Density functional: mPWLYP
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/$A | -1 | -1 | 1 | -45.4 | 17.29 | 14.71 | 13.67 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 12.91 | 11.40 | 9.79 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 19.72 | 16.66 | 15.64 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 16.12 | 14.12 | 12.58 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 20.33 | 16.78 | 15.64 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 16.62 | 14.18 | 12.42 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 23.48 | 18.81 | 17.42 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 23.11 | 18.70 | 17.60 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 23.74 | 18.94 | 17.48 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 23.18 | 18.65 | 17.52 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 24.43 | 19.29 | 17.82 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 24.01 | 18.95 | 17.71 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 24.68 | 19.40 | 17.84 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 24.21 | 19.03 | 17.71 |
| MD | 20.99 | 17.12 | 15.78 | |||||||
| MAD | 20.99 | 17.12 | 15.78 | |||||||
| RMSD | 21.31 | 17.29 | 15.98 | |||||||