Density functional: mPWPW91
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/$A | -1 | -1 | 1 | -45.4 | 5.98 | 2.44 | 0.62 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 1.67 | -0.25 | -3.16 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 8.35 | 4.08 | 2.29 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 4.57 | 1.88 | -0.94 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 8.71 | 3.95 | 1.87 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 4.55 | 1.37 | -1.89 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 13.35 | 7.05 | 4.59 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 13.22 | 7.15 | 5.26 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 13.55 | 7.02 | 4.57 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 13.26 | 6.99 | 5.13 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 13.06 | 6.08 | 3.57 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 12.70 | 5.79 | 3.66 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 13.21 | 5.98 | 3.48 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 12.80 | 5.68 | 3.55 |
| MD | 9.93 | 4.66 | 2.33 | |||||||
| MAD | 9.93 | 4.69 | 3.18 | |||||||
| RMSD | 10.72 | 5.22 | 3.49 | |||||||