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Which Oxidant is Really Responsible for Sulfur Oxidation by Cytochrome P450?

✍ Scribed by Chunsen Li; Lixian Zhang; Chi Zhang; Hajime Hirao; Wei Wu; Sason Shaik

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
159 KB
Volume
120
Category
Article
ISSN
0044-8249

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Which Oxidant is Really Responsible for
Which Oxidant is Really Responsible for Sulfur Oxidation by Cytochrome P450?
✍ Chunsen Li; Lixian Zhang; Chi Zhang; Hajime Hirao; Wei Wu; Sason Shaik πŸ“‚ Article πŸ“… 2008 πŸ› John Wiley and Sons 🌐 English βš– 194 KB

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