Density functional: MPWB1K
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/$A | -1 | -1 | 1 | -45.4 | -3.39 | -5.20 | -5.20 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -6.05 | -7.00 | -7.68 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | -2.36 | -4.54 | -4.41 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -4.13 | -5.49 | -5.97 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | -1.98 | -4.39 | -4.39 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -4.30 | -5.89 | -6.50 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 1.46 | -1.69 | -1.85 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 1.51 | -1.58 | -1.47 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 1.43 | -1.84 | -2.02 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 1.51 | -1.68 | -1.57 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 0.16 | -3.36 | -3.47 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | -0.01 | -3.53 | -3.43 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 0.16 | -3.48 | -3.62 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 0.04 | -3.57 | -3.50 |
| MD | -1.14 | -3.80 | -3.93 | |||||||
| MAD | 2.03 | 3.80 | 3.93 | |||||||
| RMSD | 2.70 | 4.15 | 4.34 | |||||||