Density functional: B2GPPLYP
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/$A | -1 | -1 | 1 | -45.4 | 2.77 | 1.47 | 0.96 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 2.25 | 1.56 | 0.56 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 4.30 | 2.72 | 2.24 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 4.29 | 3.31 | 2.37 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 4.23 | 2.49 | 1.89 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 3.96 | 2.81 | 1.70 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 7.02 | 4.73 | 3.96 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 6.85 | 4.61 | 4.09 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 7.01 | 4.63 | 3.86 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 6.84 | 4.53 | 4.02 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 5.93 | 3.38 | 2.61 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 5.85 | 3.30 | 2.70 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 5.96 | 3.32 | 2.54 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 5.90 | 3.29 | 2.68 |
| MD | 5.23 | 3.30 | 2.58 | |||||||
| MAD | 5.23 | 3.30 | 2.58 | |||||||
| RMSD | 5.45 | 3.45 | 2.80 | |||||||