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Electronic structure of aquo and BTP complexes of Ln (Ce-Lu), Am and Cm

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Description

Data describing the electronic structure of a series of chemical complexes of the lanthanide elements, where the lanthanide is complexed by either water or the BTP ligand. Electronic structures are evaluated using the BHLYP/def(2)-SVP and BHLYP-def(2)-TZVP model chemistries. Data is the .wfn file format, suitable for reading by, e.g. the AIMAll and Multiwfn codes.
The data files are embargoed until 14/10/2016.
Date made available14/04/2014
PublisherLancaster University

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  • High End Computing cluster (HEC)

    Equipment/facility: Facility