Density functional: N12SX
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/$A | -1 | -1 | 1 | -45.4 | -4.16 | -6.77 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -7.79 | -10.10 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | -1.60 | -4.54 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -4.00 | -6.61 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | -1.35 | -4.80 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -4.26 | -7.39 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 2.76 | -1.95 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 2.45 | -1.79 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 2.98 | -1.93 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 2.59 | -1.79 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 1.77 | -3.39 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 1.46 | -3.41 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 2.04 | -3.33 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 1.67 | -3.38 |
| MD | -0.39 | -4.37 | |||||||
| MAD | 2.92 | 4.37 | |||||||
| RMSD | 3.36 | 4.99 | |||||||