Geometric dependence of the B3LYP-predicted magnetic shieldings and chemical shifts

Journal of Physical Chemistry A

Volumn 111, Issue 38, 2007, Pages 9431-9437

  Zhang, Ying ^a   Wu, Anan ^a   Xu, Xin ^a   Yan, Yijing ^b  

^a XIAMEN UNIVERSITY   (China)

^b HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFT; COMPUTATIONAL GEOMETRY; MOLECULAR DYNAMICS; OPTIMIZATION;

ABSOLUTE SHIELDINGS; CHEMICAL ENVIRONMENTS; DESHIELDING TENDENCY; HARTREE-FOCK (HF); MEAN ABSOLUTE DEVIATION (MAD); NUCLEAR MAGNETIC SHIELDING; OPTIMIZED GEOMETRIES; VERSICOLORIN;

MAGNETIC SHIELDING;

EID: 35148897846     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0740503     Document Type: Article

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