Density functional: revTPSSh
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/$A | -1 | -1 | 1 | -45.4 | 4.46 | 1.93 | 0.90 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 0.55 | -0.86 | -2.64 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 3.42 | 0.40 | -0.61 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | -0.47 | -2.41 | -4.10 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 4.57 | 1.13 | -0.04 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 0.33 | -1.98 | -3.95 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 8.23 | 3.67 | 2.17 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 8.17 | 3.83 | 2.70 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 8.17 | 3.44 | 1.91 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 8.00 | 3.50 | 2.38 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 7.56 | 2.51 | 0.96 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 7.30 | 2.32 | 1.05 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 7.46 | 2.22 | 0.66 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 7.18 | 2.05 | 0.76 |
| MD | 5.35 | 1.55 | 0.15 | |||||||
| MAD | 5.42 | 2.30 | 1.77 | |||||||
| RMSD | 6.19 | 2.52 | 2.15 | |||||||