Density functional: M052X
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/$A | -1 | -1 | 1 | -45.4 | -1.29 | -1.57 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -2.72 | -2.92 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.84 | 0.53 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 0.55 | 0.34 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | -0.36 | -0.80 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -1.54 | -1.82 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 1.97 | 1.33 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 1.97 | 1.41 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 1.93 | 1.22 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 1.88 | 1.26 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 0.75 | 0.01 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 0.81 | 0.12 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 0.79 | -0.02 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 0.84 | 0.09 |
| MD | 0.46 | -0.06 | |||||||
| MAD | 1.30 | 0.96 | |||||||
| RMSD | 1.47 | 1.26 | |||||||