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Benchmark calculations of absolute reduction potential of Ferricinium/Ferrocene couple in nonaqueous solutions

Namazian, Mansoor; Lin, Ching-Yeh; Coote, Michelle


High-level ab initio molecular orbital theory is used to obtain benchmark values for the ferricenium/ferrocene (Fc+/Fc) couple, the IUPAC recommended reference electrode for nonaqueous solution. The gas-phase ionization energy of ferrocene is calculated using the high-level composite method, G3(MP2)-RAD, and two higher-level variants of this method. These latter methods incorporate corrections for core correlation and, in the case of the highest level considered, use (RO)CCSD(T)/6-311+G(d,p) in...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
Source: Journal of Theoretical and Computational Chemistry
DOI: 10.1021/ct1003252


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