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How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model

Electronic Structure - Modeling Properties

Publication Details

  • Authors: C.R. Kinsinger, B.F. Gherman, L. Gagliardi, and C.J. Cramer
  • Publication Number: 56
  • Year: 2005
  • Journal: JBIC, J. Biol. Inorg. Chem.
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Full Citation

C.R. Kinsinger, B.F. Gherman, L. Gagliardi, and C.J. Cramer, How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model, JBIC, J. Biol. Inorg. Chem., 2005, 10, 778–789. DOI: 10.1007/s00775-005-0026-0