Density functional: B1LYP
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/$A | -1 | -1 | 1 | -45.4 | 12.02 | 8.47 | 6.41 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 8.02 | 6.11 | 2.84 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 15.02 | 10.76 | 8.67 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 12.48 | 9.79 | 6.57 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 15.46 | 10.70 | 8.26 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 12.74 | 9.56 | 5.81 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 18.14 | 11.85 | 8.72 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 17.60 | 11.54 | 9.13 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 18.28 | 11.75 | 8.62 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 17.69 | 11.42 | 9.03 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 18.89 | 11.91 | 8.70 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 18.58 | 11.66 | 8.93 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 19.09 | 11.86 | 8.65 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 18.74 | 11.62 | 8.88 |
| MD | 15.91 | 10.64 | 7.80 | |||||||
| MAD | 15.91 | 10.64 | 7.80 | |||||||
| RMSD | 16.25 | 10.76 | 7.99 | |||||||