Density functional: HCTH
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/$A | -1 | -1 | 1 | -45.4 | 11.55 | 7.03 | 0.26 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 6.75 | 4.39 | -5.01 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 14.55 | 9.05 | 1.74 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 10.45 | 7.02 | -3.05 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 15.39 | 9.41 | 1.75 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 11.03 | 7.06 | -3.93 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 20.60 | 12.78 | 5.30 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 20.01 | 12.37 | 5.52 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 20.77 | 12.72 | 5.36 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 20.05 | 12.21 | 5.44 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 20.24 | 11.60 | 3.89 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 19.78 | 11.16 | 3.78 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 20.38 | 11.48 | 3.89 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 19.87 | 11.06 | 3.74 |
| MD | 16.53 | 9.95 | 2.05 | |||||||
| MAD | 16.53 | 9.95 | 3.76 | |||||||
| RMSD | 17.17 | 10.28 | 4.07 | |||||||