Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 32(16), p. 17154-17162, 2014
DOI: 10.1039/c4cp02117g
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On the performance of the Kohn–Sham orbital approach in the calculation of electron transfer parameters. The three state model
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Abstract
The electron transfer parameters for the 3-state G⋯Ind system can be obtained using an efficient Kohn–Sham orbital based scheme.