Density functional: B98
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/$A | -1 | -1 | 1 | -45.4 | 5.30 | 2.19 | 0.85 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 1.40 | -0.22 | -2.82 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 7.58 | 3.79 | 2.52 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 4.71 | 2.35 | -0.12 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 7.95 | 3.84 | 2.26 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 4.86 | 2.13 | -0.76 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 11.25 | 5.86 | 3.93 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 10.91 | 5.65 | 4.30 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 11.32 | 5.78 | 3.84 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 10.94 | 5.54 | 4.20 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 11.23 | 5.28 | 3.32 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 11.00 | 5.05 | 3.49 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 11.33 | 5.20 | 3.24 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 11.04 | 4.97 | 3.39 |
| MD | 8.63 | 4.10 | 2.26 | |||||||
| MAD | 8.63 | 4.13 | 2.79 | |||||||
| RMSD | 9.21 | 4.47 | 3.07 | |||||||