Benchmark theoretical study of the ionization energies, electron affinities and singlet-triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene

Chemical Physics

Volumn 406, Issue , 2012, Pages 55-64

  Huzak, M ^a   Hajgato B ^b   Deleuze, M S ^a  

^a HASSELT UNIVERSITY   (Belgium)

^b VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

Chemical accuracy; Electron correlation; Focal point analysis; Relaxation; Zero point vibrations

Indexed keywords

EID: 84868197845     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2012.08.003     Document Type: Conference Paper

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