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Review on DFT and ab initio Calculations of Scalar Coupling Constants

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Author(s): Ibon Alkorta | José Elguero

Journal: International Journal of Molecular Sciences
ISSN 1422-0067

Volume: 4;
Issue: 3;
Start page: 64;
Date: 2003;
Original page

Keywords: Coupling constants | supermolecules | hydrogen bonds | van der Waals complexes

ABSTRACT
Abstract: The present review summarizes the information available on the ab initio calculations of spin-spin nuclear coupling constants through hydrogen bonds or in van der Waals complexes. It also reports the sources of experimental data on nhJXY scalar couplings.
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