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Is the Ferric Hydroperoxy Species Responsible for Sulfur Oxidation in Cytochrome P450s?

โœ Scribed by Max J. Cryle; James J. De Voss

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
94 KB
Volume
45
Category
Article
ISSN
0044-8249

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The old 2 TS SO shown there (located with the option opt = loose in Gaussian 03) and the new one (reoptimized with the default convergence criterion; see also the Supporting Information) are both given below, along with their frequencies and relative energies (B3LYP/LACVP\*\* level). The large imagi