| FAIR Data Table S4.a Free energies for Cyclisation of dibromoenols, TS6/7 | |||||||
|---|---|---|---|---|---|---|---|
| Model | ΔG298 Reactantb | ΔG298‡, cisb | ΔG298‡, transb | ΔΔG‡ (Cis-trans) | |||
| TS6 | 0.0 (-5456.550983) | 17.2 (-5456.523606) 22.8 (-5456.514594) |
13.8 (-5456.52895) | 3.4 | |||
| TS7 | 0.0 (-2958.158253) | 15.1 (-2958.134018) | 10.1 (-2958.142195) | - | |||
| aCalculations at the ωB97XD/Def2-TZVPP/SCRF=water level, data repository collection DOI: 10.14469/hpc/11172 for full details of calculation. This table has DOI: 10.14469/hpc/11231. 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. | |||||||