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) | 18.1 (-5456.522132) | 13.8 (-5456.52895) | 3.1 | |||
TS7 | 0.0 (-2958.158253) | - | 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. |