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Abstract
The calculation of the spin-density distribution and other properties of the phenoxyl radical by a variety of ab initio MO techniques is described. The relative importance of basis-set size to structural factors was investigated and the results indicate that the geometry of the radical is a more important feature in arriving at a satisfactory theoretical description of the spin-density distribution in the phenoxyl radical than is the basis set.
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Schedule a callMore From: Journal of the Chemical Society, Perkin Transactions 2
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