Density functional: M11
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/$A | -1 | -1 | 1 | -45.4 | 0.28 | -0.07 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.44 | 0.12 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 3.19 | 2.79 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 4.00 | 3.64 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 1.83 | 1.35 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 2.12 | 1.68 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 5.10 | 4.34 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 5.41 | 4.69 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 5.48 | 4.68 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 5.74 | 4.98 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 2.69 | 1.84 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 2.64 | 1.82 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 3.13 | 2.23 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 3.07 | 2.20 |
| MD | 3.22 | 2.59 | |||||||
| MAD | 3.22 | 2.60 | |||||||
| RMSD | 3.64 | 3.05 | |||||||