Density functional: M05
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/$A | -1 | -1 | 1 | -45.4 | 1.29 | -0.05 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 1.53 | 0.77 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 3.39 | 1.81 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 3.97 | 2.95 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 4.74 | 2.90 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 5.48 | 4.25 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 8.46 | 5.98 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 7.80 | 5.47 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 8.75 | 6.15 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 8.09 | 5.65 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 6.69 | 3.93 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 6.29 | 3.59 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 7.02 | 4.13 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 6.54 | 3.73 |
| MD | 5.72 | 3.66 | |||||||
| MAD | 5.72 | 3.67 | |||||||
| RMSD | 6.18 | 4.08 | |||||||