Density functional: B3PW91
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/$A | -1 | -1 | 1 | -45.4 | 2.62 | -1.42 | -3.03 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -1.34 | -3.65 | -6.31 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 5.54 | 0.76 | -0.82 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 2.67 | -0.43 | -2.99 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 5.77 | 0.31 | -1.47 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 2.48 | -1.26 | -4.17 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 10.11 | 2.94 | 0.77 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 9.82 | 3.02 | 1.35 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 10.21 | 2.87 | 0.60 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 9.87 | 2.90 | 1.20 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 9.63 | 1.78 | -0.51 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 9.36 | 1.59 | -0.30 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 9.75 | 1.70 | -0.68 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 9.44 | 1.53 | -0.46 |
| MD | 6.85 | 0.90 | -1.20 | |||||||
| MAD | 7.04 | 1.87 | 1.76 | |||||||
| RMSD | 7.79 | 2.12 | 2.44 | |||||||