Density functional: HISS
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/$A | -1 | -1 | 1 | -45.4 | -8.27 | -9.97 | -10.39 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -11.14 | -12.11 | -13.11 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | -4.87 | -6.89 | -7.28 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -5.88 | -7.19 | -8.11 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | -4.97 | -7.31 | -7.80 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -6.65 | -8.23 | -9.32 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | -0.92 | -4.04 | -4.94 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | -1.30 | -4.24 | -4.88 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | -0.92 | -4.17 | -5.10 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | -1.29 | -4.35 | -4.99 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | -2.04 | -5.51 | -6.44 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | -2.21 | -5.61 | -6.33 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | -1.96 | -5.57 | -6.53 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | -2.19 | -5.71 | -6.45 |
| MD | -3.90 | -6.49 | -7.26 | |||||||
| MAD | 3.90 | 6.49 | 7.26 | |||||||
| RMSD | 4.95 | 6.88 | 7.61 | |||||||