| FAIR Data Table S3.a Free energies for Cyclisation of dibromoenols, TS3/TS4 | |||||||
|---|---|---|---|---|---|---|---|
| Model | ΔG298 Reactantb | ΔG298‡, cisb | ΔG298‡, transb | ΔΔG‡ (Cis-trans) | |||
| TS3 | 0.0 (-2880.751741) | 24.5 (-2880.715927) | 19.6 (-2880.720560) | 1.7 | |||
| TS3. Na+.4H2O | 0.0 (-3348.782147) | 36.4 (-3348.724114) | - | - | |||
| TS4 | 0.0 (-2880.751741) | 18.4 (-2880.722473) | 14.7 (-2880.728398) | 3.7 | |||
| aCalculations at the ωB97XD/Def2-TZVPP/SCRF=water level, data repository collection DOI: 10.14469/hpc/11044 for full details of calculation. This table has DOI: 10.14469/hpc/11228. 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. | |||||||