How reliable are GIAO calculations of 1H and 13C NMR chemical shifts? A statistical analysis and empirical corrections at DFT (PBE/3z) level
Article first published online: 5 APR 2011
Copyright © 2011 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 32, Issue 9, pages 1993–1997, 15 July 2011
How to Cite
Pankratyev, E. Yu., Tulyabaev, A. R. and Khalilov, L. M. (2011), 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: 1993–1997. doi: 10.1002/jcc.21786
- Issue published online: 25 APR 2011
- Article first published online: 5 APR 2011
- Manuscript Accepted: 12 FEB 2011
- Manuscript Revised: 31 JAN 2011
- Manuscript Received: 3 JAN 2011
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