All supporting data for "Theoretical estimates of equilibrium clumped-isotope distributions for aqueous O2 and fourteen sulfoxyanions"

This dataset contains all Gaussian output files containing frequencies and ZPEs, including anharmonic ZPEs where available, calculated using both the B3LYP/631+G(d,p) and CCSD/aug-cc-pVTZ methods, as well as analysis scripts used to generate all results, tables, and figures for manuscript "Theoretical estimates of equilibrium clumped-isotope distributions for aqueous O2 and fourteen sulfoxyaniosn" by Eleanor R. Hughes, Jordon D. Hemingway, and David T. Johnston.