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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex

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A high-accuracy theoretical study of the CH(n)P systems n = 1-3

Ringo Rey-Villaverde1, Hubert Cybulski, Jesús R Flores

  • 1Departamento de Química Física, Facultad de Química, Universidad de Vigo, Vigo, E-36310, Spain.

Journal of Computational Chemistry
|June 27, 2013
PubMed

Keywords:
basis set extrapolationselectronic statesenthalpies of formationexplicitly correlated F12 methodsphosphorus-carbon compoundsvibrationally averaged geometries

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