Density functional: SOGGA11X
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | ethene | butadiene | P1/$A | -1 | -1 | 1 | -45.4 | -1.49 | -5.58 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -4.78 | -8.55 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.90 | -3.72 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -1.06 | -5.36 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 1.43 | -3.83 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -0.75 | -5.80 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 4.00 | -2.89 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 3.53 | -2.67 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 3.89 | -3.19 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 3.43 | -2.91 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 4.05 | -3.42 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 3.82 | -3.25 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 3.98 | -3.69 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 3.70 | -3.54 |
| MD | 1.76 | -4.17 | |||||||
| MAD | 2.91 | 4.17 | |||||||
| RMSD | 3.22 | 4.45 | |||||||