Comparison of ring currents evaluated consistently at density functional and Hartree-Fock levels

Molecular Physics

Volumn 107, Issue 23-24, 2009, Pages 2591-2600

  Havenith, Remco W A ^a   Meijer, Anthony J H M ^b   Irving, Benjamin J ^b   Fowler, Patrick W ^b  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

^b UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

Aromaticity; DFT; Hartree Fock; Ring currents; Symmetry breaking

Indexed keywords

AROMATICITIES; B3LYP FUNCTIONALS; BASIS SETS; BOND ALTERNATION; CYCLIC SYSTEMS; DENSITY FUNCTIONALS; HARTREE-FOCK; HARTREE-FOCK LEVELS; HEXABENZOCORONENE; MAGNETIC CRITERION; OPTIMAL GEOMETRY; PERPENDICULAR MAGNETIC FIELDS; POINT GROUP SYMMETRY; PORPHYCENE; RING CURRENTS; SAPPHYRIN; SYMMETRY-BREAKING; SYSTEMS WITH SYMMETRIES; VISUALISATION;

AROMATIC COMPOUNDS; MAGNETIC FIELDS; MOLECULAR PHYSICS; PORPHYRINS; PROBABILITY DENSITY FUNCTION; SURFACE STRUCTURE;

AROMATIZATION;

EID: 73149084616     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903449396     Document Type: Article

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