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"How reliable are GIAO calculations of 1H and 13C NMR ..."

Evgeniy Yu. Pankratyev, Artur R. Tulyabaev, Leonard M. Khalilov (2011)

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DOI: 10.1002/JCC.21786

access: closed

type: Journal Article

metadata version: 2020-05-30

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Evgeniy Yu. Pankratyev, Artur R. Tulyabaev, Leonard M. Khalilov:
How reliable are GIAO calculations of ¹H and ¹³C NMR chemical shifts? A statistical analysis and empirical corrections at DFT (PBE/3z) level. J. Comput. Chem. 32(9): 1993-1997 (2011)

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