Density functional: TPSS0
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/$A | -1 | -1 | 1 | -45.4 | 1.51 | -1.25 | -2.70 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -2.40 | -3.99 | -6.11 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 2.81 | -0.47 | -1.93 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -0.26 | -2.39 | -4.48 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 3.54 | -0.24 | -1.84 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 0.12 | -2.46 | -4.83 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 7.03 | 2.06 | 0.19 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 6.86 | 2.15 | 0.63 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 7.02 | 1.89 | -0.01 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 6.83 | 1.98 | 0.45 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 6.64 | 1.16 | -0.79 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 6.42 | 1.01 | -0.68 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 6.66 | 1.02 | -0.98 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 6.43 | 0.89 | -0.85 |
| MD | 4.23 | 0.10 | -1.71 | |||||||
| MAD | 4.61 | 1.64 | 1.89 | |||||||
| RMSD | 5.29 | 1.89 | 2.65 | |||||||