Density functional: mPW1PW91
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/$A | -1 | -1 | 1 | -45.4 | -0.96 | -3.97 | -5.26 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -4.66 | -6.35 | -8.49 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 1.94 | -1.64 | -2.91 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -0.59 | -2.90 | -4.95 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 2.06 | -2.03 | -3.48 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -0.94 | -3.70 | -6.07 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 6.27 | 0.89 | -0.95 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 5.99 | 0.86 | -0.54 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 6.33 | 0.76 | -1.11 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 6.02 | 0.73 | -0.67 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 5.62 | -0.33 | -2.23 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 5.37 | -0.51 | -2.08 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 5.70 | -0.45 | -2.38 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 5.42 | -0.62 | -2.23 |
| MD | 3.11 | -1.38 | -3.10 | |||||||
| MAD | 4.13 | 1.84 | 3.10 | |||||||
| RMSD | 4.67 | 2.51 | 3.82 | |||||||