Density functional: PBE1KCIS
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/$A | -1 | -1 | 1 | -45.4 | 0.27 | -2.66 | -3.59 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -3.21 | -4.74 | -6.84 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 3.72 | 0.16 | -0.66 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 1.38 | -0.85 | -2.77 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 3.72 | -0.15 | -1.25 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 0.96 | -1.62 | -3.90 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 8.09 | 3.02 | 1.57 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 7.69 | 2.75 | 1.84 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 8.18 | 2.97 | 1.50 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 7.72 | 2.65 | 1.74 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 7.48 | 1.89 | 0.43 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 7.19 | 1.61 | 0.54 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 7.59 | 1.83 | 0.36 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 7.24 | 1.53 | 0.43 |
| MD | 4.86 | 0.60 | -0.76 | |||||||
| MAD | 5.32 | 2.03 | 1.96 | |||||||
| RMSD | 6.03 | 2.35 | 2.63 | |||||||