Computational predictions of lanthanide- and actinide-containing compounds have depended largely on methods and theories of choice. An evaluation of current methodologies applied to lanthanide and actinide halides and oxides will be presented, with emphasis on the highly successful correlation consistent Composite Approach (ccCA) applied to lanthanides and actinides (<i>f</i>-ccCA), as well as density functional theory (DFT), and other <i>ab initio</i> methodologies.

Thermochemical and structural predictions of lanthanide- and actinide-containing compounds: A computational perspective

253rd National Meeting (2017)

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