Density functional: BMK
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/$A | -1 | -1 | 1 | -45.4 | -0.38 | -3.94 | -4.00 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | -1.92 | -3.78 | -5.22 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | -0.23 | -4.55 | -4.32 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -1.38 | -4.08 | -5.12 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 0.83 | -3.88 | -3.89 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | -0.19 | -3.32 | -4.63 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 4.34 | -1.82 | -2.07 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 3.83 | -2.20 | -1.90 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 4.40 | -1.95 | -2.22 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 3.89 | -2.31 | -1.99 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 1.58 | -5.24 | -5.38 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 1.28 | -5.54 | -5.27 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 1.67 | -5.36 | -5.52 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 1.33 | -5.64 | -5.40 |
| MD | 1.36 | -3.83 | -4.07 | |||||||
| MAD | 1.95 | 3.83 | 4.07 | |||||||
| RMSD | 2.44 | 4.05 | 4.29 | |||||||