Density functional: B97-1
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/$A | -1 | -1 | 1 | -45.4 | 3.83 | 1.15 | 0.29 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.06 | -1.34 | -3.26 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 5.98 | 2.72 | 1.96 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 3.14 | 1.10 | -0.65 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 6.37 | 2.83 | 1.81 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 3.33 | 0.97 | -1.10 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 9.71 | 5.08 | 3.80 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 9.40 | 4.88 | 4.07 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 9.78 | 5.01 | 3.71 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 9.42 | 4.77 | 3.96 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 9.58 | 4.45 | 3.17 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 9.33 | 4.22 | 3.26 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 9.65 | 4.38 | 3.08 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 9.36 | 4.13 | 3.15 |
| MD | 7.07 | 3.17 | 1.95 | |||||||
| MAD | 7.07 | 3.36 | 2.66 | |||||||
| RMSD | 7.74 | 3.70 | 2.93 | |||||||