Density functional: MPW2PLYP
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/$A | -1 | -1 | 1 | -45.4 | 4.20 | 2.88 | 2.60 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 2.92 | 2.22 | 1.54 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 6.11 | 4.52 | 4.32 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 5.59 | 4.60 | 4.04 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 6.11 | 4.35 | 4.04 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 5.35 | 4.19 | 3.50 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 8.77 | 6.44 | 6.08 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 8.52 | 6.25 | 6.07 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 8.80 | 6.38 | 6.01 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 8.54 | 6.18 | 6.01 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 8.13 | 5.53 | 5.18 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 7.99 | 5.40 | 5.18 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 8.21 | 5.51 | 5.15 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 8.08 | 5.41 | 5.17 |
| MD | 6.95 | 4.99 | 4.64 | |||||||
| MAD | 6.95 | 4.99 | 4.64 | |||||||
| RMSD | 7.19 | 5.14 | 4.82 | |||||||