Density functional: TPSSh
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/$A | -1 | -1 | 1 | -45.4 | 6.16 | 3.29 | 2.28 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 1.84 | 0.18 | -1.53 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 6.84 | 3.45 | 2.47 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 2.93 | 0.72 | -0.89 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 7.80 | 3.88 | 2.78 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 3.61 | 0.92 | -0.92 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 11.48 | 6.33 | 4.94 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 11.41 | 6.56 | 5.49 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 11.53 | 6.25 | 4.78 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 11.38 | 6.39 | 5.29 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 11.28 | 5.63 | 4.16 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 11.01 | 5.43 | 4.23 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 11.34 | 5.53 | 3.98 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 11.04 | 5.35 | 4.06 |
| MD | 8.55 | 4.28 | 2.94 | |||||||
| MAD | 8.55 | 4.28 | 3.41 | |||||||
| RMSD | 9.23 | 4.80 | 3.74 | |||||||