Towards quantifying the role of exact exchange in predictions of transition metal complex properties

Towards quantifying the role of exact exchange in predictions of transition metal complex properties

We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the most widely employed functionals is relatively narrow, we c...

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Bibliographic Details
Main Authors:	Kulik, Heather J., Ioannidis, Efthymios Ioannis
Other Authors:	Massachusetts Institute of Technology. Department of Chemical Engineering
Format:	Article
Language:	en_US
Published:	American Institute of Physics (AIP) 2016
Online Access:	http://hdl.handle.net/1721.1/101202 https://orcid.org/0000-0001-9342-0191

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