Density functional: B97-2
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/$A | -1 | -1 | 1 | -45.4 | 4.24 | 0.15 | -3.80 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.16 | -1.98 | -7.77 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 7.14 | 2.18 | -2.05 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 4.15 | 1.06 | -5.01 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 7.50 | 2.08 | -2.55 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 4.17 | 0.57 | -6.27 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 11.59 | 4.50 | -0.57 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 11.20 | 4.26 | -0.01 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 11.64 | 4.32 | -0.67 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 11.21 | 4.07 | -0.14 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 11.40 | 3.53 | -1.70 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 11.14 | 3.28 | -1.46 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 11.47 | 3.36 | -1.80 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 11.17 | 3.12 | -1.59 |
| MD | 8.44 | 2.46 | -2.53 | |||||||
| MAD | 8.44 | 2.75 | 2.53 | |||||||
| RMSD | 9.22 | 3.07 | 3.40 | |||||||