Density functional: PW1PW
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/$A | -1 | -1 | 1 | -45.4 | -3.07 | -5.18 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -6.62 | -7.75 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | -0.13 | -2.67 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -2.49 | -4.08 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | -0.15 | -2.98 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -3.01 | -4.88 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 4.04 | 0.28 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 3.78 | 0.15 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 4.08 | 0.17 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 3.79 | 0.02 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 3.20 | -0.98 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 2.97 | -1.18 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 3.27 | -1.07 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 2.99 | -1.29 |
| MD | 0.90 | -2.24 | |||||||
| MAD | 3.11 | 2.33 | |||||||
| RMSD | 3.47 | 3.26 | |||||||