Theoretical study of neutral and reduced hexacyanobutadiene

Journal of Molecular Structure: THEOCHEM

Volumn 804, Issue 1-3, 2007, Pages 111-116

  Oprea, Corneliu I ^a   Damian, Alina ^b   Gîrţu, Mihai A ^b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b OVIDIUS UNIVERSITY   (Romania)

Author keywords

Adiabatic electron affinity; Charge transfer salt; Density functional theory; Diffuse basis set; Electron acceptor; Electronic structure; Molecular magnet; Second order perturbation theory; Spin contamination

Indexed keywords

EID: 33846594307     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2006.10.005     Document Type: Article

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