Density functional: revTPSS
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/$A | -1 | -1 | 1 | -45.4 | 7.24 | 4.59 | 3.47 |
| 2 | ethine | butadiene | P2/$A | -1 | -1 | 1 | -60.8 | 3.10 | 1.64 | -0.17 |
| 3 | ethene | cpdiene | P3/$A | -1 | -1 | 1 | -29.9 | 5.58 | 2.40 | 1.34 |
| 4 | ethine | cpdiene | P4/$A | -1 | -1 | 1 | -33.6 | 1.13 | -0.89 | -2.58 |
| 5 | ethene | chdiene | P5/$A | -1 | -1 | 1 | -37.6 | 6.92 | 3.33 | 2.08 |
| 6 | ethine | chdiene | P6/$A | -1 | -1 | 1 | -49.0 | 2.17 | -0.23 | -2.20 |
| 7 | furane | malein | P7/$A | -1 | -1 | 1 | -14.0 | 10.65 | 5.89 | 4.48 |
| 8 | furane | malein | P7X/$A | -1 | -1 | 1 | -15.9 | 10.66 | 6.11 | 5.04 |
| 9 | furane | maleinNH | P8/$A | -1 | -1 | 1 | -16.8 | 10.63 | 5.68 | 4.26 |
| 10 | furane | maleinNH | P8X/$A | -1 | -1 | 1 | -18.9 | 10.48 | 5.77 | 4.71 |
| 11 | cpdiene | malein | P9/$A | -1 | -1 | 1 | -31.7 | 10.11 | 4.83 | 3.38 |
| 12 | cpdiene | malein | P9X/$A | -1 | -1 | 1 | -32.2 | 9.79 | 4.58 | 3.37 |
| 13 | cpdiene | maleinNH | P10/$A | -1 | -1 | 1 | -34.2 | 10.02 | 4.55 | 3.09 |
| 14 | cpdiene | maleinNH | P10X/$A | -1 | -1 | 1 | -34.6 | 9.69 | 4.31 | 3.08 |
| MD | 7.72 | 3.75 | 2.38 | |||||||
| MAD | 7.72 | 3.91 | 3.09 | |||||||
| RMSD | 8.40 | 4.33 | 3.35 | |||||||