| FAIR Data table.a Computed relative free energies | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Reaction path | ΔΔG‡298 | FAIR Data DOIb | |||||||||
| Reactant | 0.0 {0.0} | 6248{6332} | |||||||||
| TS: Acetone extrusion | 39.0 | 6257 | |||||||||
| TS: 2+4 Cycloaddition | 45.1 | 6247 | |||||||||
| TS1 | 15.3 {18.5} | 6284{6542} | |||||||||
| TI1 | 10.0 | 6263 | |||||||||
| TS2 | 21.8 {26.8} | 6259{6435} | |||||||||
| TI2 | 11.6 | 6290 | |||||||||
| TS3 | 21.4 {23.1} | 6261(6336} | |||||||||
| Product | -11.3 {-17.6} | 6262{6555} | |||||||||
| aThis FAIR table has a DOI 10.14469/hpc/6287. Invoke hyperlink to load 3D-coordinates from data repository for a B3LYP+GD3BJ/Def2-SVP/SCRF=thf model. Energies in kcal/mol relative to reactant; {energies} at the Def2-TZVPP basis set level. bFAIR Data persistent identifier for full dataset, resolved as e.g. https://doi.org/10.14469/hpc/6248 | |||||||||||