Density functional: TPSS1KCIS
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/$A | -1 | -1 | 1 | -45.4 | 7.13 | 3.67 | 1.80 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 2.89 | 1.08 | -2.21 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 8.50 | 4.31 | 2.44 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 4.85 | 2.23 | -1.00 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 9.35 | 4.77 | 2.54 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 5.46 | 2.42 | -1.33 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 13.00 | 7.01 | 4.26 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 12.80 | 6.94 | 4.91 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 13.07 | 6.89 | 4.15 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 12.78 | 6.74 | 4.74 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 13.01 | 6.36 | 3.56 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 12.71 | 6.07 | 3.76 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 13.08 | 6.23 | 3.45 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 12.75 | 5.95 | 3.63 |
| MD | 10.10 | 5.05 | 2.48 | |||||||
| MAD | 10.10 | 5.05 | 3.13 | |||||||
| RMSD | 10.70 | 5.40 | 3.35 | |||||||