Density functional: MN15
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/$A | -1 | -1 | 1 | -45.4 | 1.07 | 1.06 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.33 | 0.32 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.57 | 0.55 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -0.22 | -0.23 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 0.97 | 0.95 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -0.07 | -0.08 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 2.99 | 2.97 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 3.28 | 3.26 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 3.15 | 3.13 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 3.44 | 3.42 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 1.88 | 1.86 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 1.90 | 1.87 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 2.06 | 2.03 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 2.07 | 2.04 |
| MD | 1.67 | 1.65 | |||||||
| MAD | 1.71 | 1.70 | |||||||
| RMSD | 2.06 | 2.05 | |||||||