Wann - Calculations on hypho boranes

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Description

This dataset contains calculations associated with the following paper: "A computational analysis of the apparent nido vs. hypho conflict: are we dealing with six- or eight-vertex open-face diheteroboranes?" J. P. F. Nunes, J. Holub, D. W. H. Rankin, D. A. Wann and D. Hnyk, Dalton Trans., 2015, 44, 11819–11826.
NBO calculations and geometry optimisations are included for a variety of different borane clusters.
Date made available2016
PublisherUniversity of York
Temporal coverage2014 - 2015

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