| FAIR Data Table S4.a Free energies for Cyclisation of dibromoenols, TS5 | |||||||
|---|---|---|---|---|---|---|---|
| Model | ΔG298 Reactantb | ΔG298‡, cisb | ΔG298‡, transb | ΔΔG‡ (Cis-trans) | |||
| TS5 | 0.0 (-2881.232889) | 22.6 (-2881.196797) | 19.6 (-2881.201690) | 3.1 | |||
| aCalculations at the ωB97XD/Def2-TZVPP/SCRF=water level, data repository collection DOI: 10.14469/hpc/11178 for full details of calculation. This table has DOI: 10.14469/hpc/11230. bRelative ΔG298 in kcal/mol, with link to interactive model. Total free energy corrected value in parentheses in Hartree, with link to data repository entry. | |||||||