title: High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases.
abstract: Multi-reference Møller-Plesset calculations 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.
authors: School of Chemistry, University of Manchester, Manchester, UK M13 9PL.
authors: Prabha
authors: P
authors: Jayapal
authors: David
authors: D
authors: Robinson
authors: Mahesh
authors: M
authors: Sundararajan
authors: Ian H
authors: IH
authors: Hillier
authors: Joseph J W
authors: JJ
authors: McDouall
mesh_terms: D002384:Catalysis; D002627:Chemistry, Physical / Q000379:methods; D016000:Cluster Analysis; D003545:Cysteine / Q000737:chemistry; D004583:Electrons; D006864:Hydrogenase / Q000032:analysis*; D008962:Models, Theoretical; D008968:Molecular Conformation; D015394:Molecular Structure; D012984:Software; D014961:X-Ray Diffraction; D014965:X-Rays
chemical_list: C043296:nickel-iron hydrogenase; D006864:Hydrogenase; D003545:Cysteine