Density functional: TPSS
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/$A | -1 | -1 | 1 | -45.4 | 9.24 | 6.23 | 5.06 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 4.64 | 2.85 | 1.00 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 9.48 | 5.95 | 4.78 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 5.01 | 2.70 | 0.88 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 10.62 | 6.53 | 5.24 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 5.90 | 3.06 | 1.03 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 14.37 | 8.99 | 7.46 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 14.38 | 9.33 | 8.10 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 14.48 | 8.98 | 7.35 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 14.34 | 9.17 | 7.90 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 14.37 | 8.49 | 6.84 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 14.04 | 8.25 | 6.87 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 14.44 | 8.43 | 6.68 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 14.09 | 8.21 | 6.72 |
| MD | 11.39 | 6.94 | 5.42 | |||||||
| MAD | 11.39 | 6.94 | 5.42 | |||||||
| RMSD | 11.98 | 7.33 | 5.98 | |||||||