Review on DFT and ab initio Calculations of Scalar Coupling Constants
Open Access
- 24 February 2003
- journal article
- research article
- Published by MDPI AG in International Journal of Molecular Sciences
- Vol. 4 (3) , 64-92
- https://doi.org/10.3390/i4030064
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.Keywords
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