Density functional: SCAN
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/$A | -1 | -1 | 1 | -45.4 | -2.79 | -3.27 | -3.67 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -5.62 | -5.97 | -6.35 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | -0.69 | -1.23 | -1.68 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -2.31 | -2.70 | -3.13 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | -0.80 | -1.54 | -1.98 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -3.35 | -3.86 | -4.34 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 3.18 | 2.15 | 1.66 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 3.13 | 2.25 | 1.73 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 3.06 | 1.97 | 1.46 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 2.89 | 1.95 | 1.43 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 2.01 | 0.87 | 0.32 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 1.89 | 0.81 | 0.27 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 1.86 | 0.65 | 0.08 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 1.77 | 0.63 | 0.07 |
| MD | 0.30 | -0.52 | -1.01 | |||||||
| MAD | 2.53 | 2.13 | 2.01 | |||||||
| RMSD | 2.79 | 2.56 | 2.66 | |||||||