Density functional: MPW1KCIS
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/$A | -1 | -1 | 1 | -45.4 | 3.87 | 0.08 | -2.53 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.07 | -1.92 | -6.07 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 7.19 | 2.58 | -0.10 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 4.35 | 1.48 | -2.70 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 7.33 | 2.29 | -0.77 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 4.10 | 0.76 | -4.03 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 11.84 | 5.25 | 1.69 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 11.49 | 5.04 | 2.24 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 11.99 | 5.19 | 1.66 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 11.55 | 4.91 | 2.15 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 11.49 | 4.18 | 0.54 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 11.18 | 3.88 | 0.73 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 11.65 | 4.11 | 0.50 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 11.28 | 3.79 | 0.65 |
| MD | 8.53 | 2.97 | -0.43 | |||||||
| MAD | 8.53 | 3.25 | 1.88 | |||||||
| RMSD | 9.36 | 3.65 | 2.45 | |||||||