Density functional: N12
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/$A | -1 | -1 | 1 | -45.4 | 2.42 | -1.91 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -2.39 | -4.73 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 4.60 | -0.60 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 0.60 | -2.69 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 5.32 | -0.48 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 0.74 | -3.13 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 10.32 | 2.67 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 10.01 | 2.64 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 10.65 | 2.73 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 10.16 | 2.55 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 9.24 | 0.77 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 8.78 | 0.38 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 9.54 | 0.77 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 9.00 | 0.36 |
| MD | 6.36 | -0.05 | |||||||
| MAD | 6.70 | 1.89 | |||||||
| RMSD | 7.65 | 2.28 | |||||||