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

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cond-mat.mtrl-sci2015★ 104 cited

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

Efthymios I. Ioannidis, Heather J. Kulik

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…