Density functional: PW6B95
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/$A | -1 | -1 | 1 | -45.4 | 3.99 | 2.43 | 2.35 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.93 | 0.09 | -0.53 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 4.77 | 2.88 | 2.91 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 2.16 | 0.99 | 0.51 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 5.34 | 3.23 | 3.15 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 2.32 | 0.93 | 0.34 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 8.72 | 5.92 | 5.75 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 8.68 | 5.96 | 5.99 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 8.78 | 5.86 | 5.68 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 8.69 | 5.86 | 5.90 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 7.85 | 4.72 | 4.59 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 7.62 | 4.51 | 4.53 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 7.92 | 4.66 | 4.52 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 7.67 | 4.46 | 4.47 |
| MD | 6.10 | 3.75 | 3.58 | |||||||
| MAD | 6.10 | 3.75 | 3.66 | |||||||
| RMSD | 6.67 | 4.23 | 4.16 | |||||||