Density functional: M06L
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/$A | -1 | -1 | 1 | -45.4 | 3.64 | 3.52 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 2.03 | 1.95 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 6.13 | 6.01 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 5.40 | 5.32 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 6.75 | 6.57 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 5.97 | 5.86 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 11.58 | 11.30 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 11.72 | 11.46 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 11.47 | 11.16 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 11.58 | 11.29 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 10.12 | 9.79 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 9.96 | 9.63 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 9.97 | 9.61 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 9.85 | 9.49 |
| MD | 8.30 | 8.07 | |||||||
| MAD | 8.30 | 8.07 | |||||||
| RMSD | 8.87 | 8.62 | |||||||