Density functional: τHCTH
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/$A | -1 | -1 | 1 | -45.4 | 9.96 | 5.21 | 1.90 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 4.88 | 2.25 | -3.04 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 13.38 | 7.65 | 4.16 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 9.11 | 5.42 | -0.04 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 13.85 | 7.53 | 3.70 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 9.35 | 5.08 | -1.14 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 18.63 | 11.08 | 6.11 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 18.29 | 10.97 | 6.83 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 18.80 | 11.00 | 6.11 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 18.34 | 10.82 | 6.73 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 18.98 | 10.53 | 5.49 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 18.64 | 10.19 | 5.73 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 19.12 | 10.40 | 5.44 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 18.72 | 10.04 | 5.64 |
| MD | 15.00 | 8.44 | 3.83 | |||||||
| MAD | 15.00 | 8.44 | 4.43 | |||||||
| RMSD | 15.72 | 8.89 | 4.90 | |||||||