| FAIR Data Table S2.a Free energies for Cyclisation of dibromoenols, TS2 | |||||||
|---|---|---|---|---|---|---|---|
| Model | ΔG298 Reactantb | ΔG298‡, cisb | ΔG298‡, transb | ΔΔG‡ (Cis-trans) | |||
| TS2 | 0.0 (-2880.751741) | 4.5 (-2880.744525) | 2.8 (-2880.747236) | 1.7 | |||
| TS2. Na+.4H2O | 0.0 (-3348.782147) | 11.1 (-3348.764479) | 9.0 (-3348.767818) | 2.1 | |||
| aCalculations at the ωB97XD/Def2-TZVPP/SCRF=water level, data repository collection DOI: 10.14469/hpc/11051 for full details of calculation. This table has DOI: 10.14469/hpc/11227. 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. | |||||||