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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 13(10), p. 1734, 2008

DOI: 10.1039/b719980e

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High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases

Journal article published in 2008 by Prabha Jayapal, David Robinson, Mahesh Sundararajan ORCID, Ian H. Hillier, Joseph Jw W. McDouall ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Multi-ref. Moller-Plesset calcns. of a model of the Ni-SI state of nickel-iron hydrogenase predict a singlet rather than a triplet state for this species, and show that it is better described with a BP86 rather than a B3LYP functional. [on SciFinder (R)] ; CAN 148:579429 7-5 Enzymes Journal 1463-9076 written in English. 9027-05-8 (Nickel-iron hydrogenase); 228103-80-8 Role: BSU (Biological study, unclassified), PRP (Properties), BIOL (Biological study) (high level ab initio and DFT calcns. of models of catalytically active Ni-Fe hydrogenases)