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Chemical shifts of the OH proton in supercritical water referenced to the benzene proton have been estimated theoretically using the ab initio molecular orbital (MO) method. The degree of dissociation from hydrogen-bonded water clusters to monomers calculated using the CCSD (T)/6-31+G(d)//MP2 (frozen core)/6-31+G(d) level of theory indicates that supercritical water is comprised of 80% monomer and...
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