Vibrational spectroscopic study of pyrrole and its deuterated derivatives: Comparison of the quality of the applicability of the DFT/Becke3P86 and the DFT/Becke3LYP functionals

Journal of Molecular Structure: THEOCHEM

Volumn 507, Issue 1-3, 2000, Pages 75-87

  Geidel, E ^a   Billes, F ^b  

^a UNIVERSITY OF HAMBURG   (Germany)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

Comparison of DFT functionals; Pyrrole; Vibrational analysis

Indexed keywords

DEUTERIUM; PYRROLE DERIVATIVE; PYRROLIDINE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; DENSITY; GEOMETRY; INFRARED SPECTROSCOPY; QUANTUM CHEMISTRY; RAMAN SPECTROMETRY; THEORY;

EID: 0034710133     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00352-8     Document Type: Article

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