How reliable are GIAO calculations of 1H and 13C NMR chemical shifts? A statistical analysis and empirical corrections at DFT (PBE/3z) level

Journal of Computational Chemistry

Volumn 32, Issue 9, 2011, Pages 1993-1997

  Pankratyev, Evgeniy Yu ^a   Tulyabaev, Artur R ^b   Khalilov, Leonard M ^b  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

^b INSTITUTE OF PETROCHEMISTRY AND CATALYSIS   (Russian Federation)

Author keywords

DFT simulation; GIAO; PBE 3 ; quantum chemistry calculations

Indexed keywords

CHEMICAL SHIFT; ORBITAL CALCULATIONS; QUANTUM CHEMISTRY; REGRESSION ANALYSIS; RELIABILITY ANALYSIS;

CONFIDENCE INTERVAL; CONFIDENCE PROBABILITY; DFT SIMULATION; EXPERIMENTAL VALUES; GIAO; GIAO CALCULATIONS; NMR CHEMICAL SHIFTS; QUANTUM CHEMISTRY CALCULATIONS;

CHEMICAL ANALYSIS;

EID: 79955471209     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21786     Document Type: Article

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