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aCalculations at the B3LYP+GD3+BJ/SCRF=2,2,2-trifluoroethanol level with indicated basis set, with ΔG in kcal/mol at 298.15K and 1 atm.
Overall data repository collection DOI: 10.14469/hpc/13611.
This table has DOI: 10.14469/hpc/14328. Click on ΔG298‡ energy hyperlink to load repository data. Click on 3D hyperlink to load 3D interactive model.
b. Energy of H+ -0.170454; Cl- -460.417093 Hartree (Def2-TZVPP basis). cEnergy for Intimate ion-pair. dEnergy for separated ion-pair)
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