Density functional: B1B95
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/$A | -1 | -1 | 1 | -45.4 | 3.59 | 0.44 | -0.29 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.41 | -1.25 | -3.13 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 4.29 | 0.47 | -0.11 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 1.48 | -0.89 | -2.54 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 4.89 | 0.70 | -0.14 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 1.64 | -1.13 | -3.10 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 8.82 | 3.32 | 2.19 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 8.93 | 3.56 | 2.96 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 8.90 | 3.21 | 2.08 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 8.97 | 3.43 | 2.86 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 7.76 | 1.65 | 0.56 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 7.52 | 1.43 | 0.72 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 7.83 | 1.52 | 0.43 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 7.64 | 1.38 | 0.66 |
| MD | 5.90 | 1.27 | 0.22 | |||||||
| MAD | 5.90 | 1.74 | 1.55 | |||||||
| RMSD | 6.62 | 2.06 | 1.95 | |||||||