Density functional: MPWKCIS1K
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/$A | -1 | -1 | 1 | -45.4 | -3.52 | -6.58 | -8.07 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -6.74 | -8.37 | -11.00 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 0.26 | -3.44 | -4.90 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -1.32 | -3.63 | -6.18 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 0.20 | -3.89 | -5.65 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -1.92 | -4.63 | -7.62 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 4.11 | -1.29 | -3.56 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 3.62 | -1.63 | -3.28 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 4.12 | -1.49 | -3.75 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 3.64 | -1.78 | -3.40 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 3.53 | -2.47 | -4.77 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 3.32 | -2.65 | -4.52 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 3.60 | -2.62 | -4.91 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 3.33 | -2.81 | -4.69 |
| MD | 1.16 | -3.38 | -5.45 | |||||||
| MAD | 3.09 | 3.38 | 5.45 | |||||||
| RMSD | 3.50 | 3.90 | 5.84 | |||||||