Density functional: MN12L
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/$A | -1 | -1 | 1 | -45.4 | 3.83 | 3.21 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.75 | 0.17 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 3.65 | 2.93 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 1.47 | 0.83 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 4.30 | 3.43 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 1.39 | 0.60 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 8.86 | 7.55 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 9.24 | 8.03 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 8.58 | 7.19 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 8.94 | 7.66 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 7.89 | 6.43 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 7.82 | 6.42 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 7.51 | 5.96 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 7.44 | 5.97 |
| MD | 5.83 | 4.74 | |||||||
| MAD | 5.83 | 4.74 | |||||||
| RMSD | 6.57 | 5.46 | |||||||