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Schematic energy diagram of the reaction of HCO4− ions with SO2. Geometries of the minima localised on the [HCO4···SO2]− potential energy surface optimised at the B3LYP/aug-cc-pV(T+d)Z level of theory. Bond lengths in Å, angles in degrees, ΔH° values in kcal mol−1 computed at the CCSD(T)/aug-cc-pV(T+d)Z level of theory.
