Density functional: MPW1B95
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/$A | -1 | -1 | 1 | -45.4 | 0.29 | -1.64 | -1.55 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -2.63 | -3.65 | -4.27 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 1.11 | -1.22 | -0.97 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -1.25 | -2.70 | -3.10 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 1.56 | -1.01 | -0.88 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -1.29 | -2.99 | -3.51 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 5.31 | 1.92 | 1.97 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 5.41 | 2.10 | 2.40 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 5.35 | 1.83 | 1.86 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 5.43 | 2.01 | 2.32 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 4.08 | 0.30 | 0.42 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 3.87 | 0.10 | 0.41 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 4.12 | 0.20 | 0.31 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 3.95 | 0.07 | 0.37 |
| MD | 2.52 | -0.34 | -0.30 | |||||||
| MAD | 3.26 | 1.55 | 1.74 | |||||||
| RMSD | 3.72 | 1.90 | 2.13 | |||||||