Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants

Journal of Computational Chemistry

Volumn 29, Issue 11, 2008, Pages 1798-1807

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

^a XIAMEN UNIVERSITY   (China)

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

Author keywords

Chemical shifts; Density functional theory; Geometry; GIAO; Magnetic shieldings; Nuclear magnetic resonance

Indexed keywords

MAGNETIC MATERIALS; MAGNETIC SHIELDING; MOLECULAR PHYSICS; SHIELDING; SURFACE STRUCTURE;

COMPENSATION EFFECT (CE); DENSITY-FUNCTIONAL METHODS; DESHIELDING; EXCHANGE CORRELATION (XC) FUNCTIONAL; FUNCTIONALS; HARTREE FOCK (HF); HARTREE FOCK (HF) METHODS; MAGNETIC CONSTANTS; NUCLEAR MAGNETIC SHIELDING; OPTIMIZED GEOMETRIES; SYSTEMATIC (CO);

GEOMETRY;

EID: 47149089816     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20941     Document Type: Article

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