Density functional: XLYP
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) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | ethene | butadiene | P1/$A | -1 | -1 | 1 | -45.4 | 20.75 | 15.83 | 12.47 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 16.23 | 13.52 | 8.21 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 23.08 | 17.15 | 13.63 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 19.31 | 15.52 | 10.08 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 23.88 | 17.35 | 13.45 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 20.09 | 15.68 | 9.49 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 26.84 | 18.93 | 13.89 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 26.42 | 18.77 | 14.60 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 27.11 | 18.95 | 13.97 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 26.52 | 18.65 | 14.52 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 28.13 | 19.30 | 14.18 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 27.70 | 18.87 | 14.36 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 28.40 | 19.28 | 14.23 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 27.92 | 18.86 | 14.38 |
| MD | 24.45 | 17.62 | 12.96 | |||||||
| MAD | 24.45 | 17.62 | 12.96 | |||||||
| RMSD | 24.75 | 17.70 | 13.12 | |||||||