Ab initio calculations on first-row transition metal porphyrins part 2. Ground state spin multiplicities, calculated ionisation potentials and electron affinities and their relation to catalytic activity

Journal of Molecular Structure: THEOCHEM

Volumn 367, Issue 1-3, 1996, Pages 15-24

  Zwaans, R ^a   Van Lenthe, J H ^a   Den Boer, D H W ^a  

^a UTRECHT UNIVERSITY   (Netherlands)

Author keywords

Ab Initio calculation; CI; Restricted Hartree Fock; Spin multiplicity; Transition metal porphyrin

Indexed keywords

EID: 0010933547     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)04563-0     Document Type: Article

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