Geometries and electronic states of iron trimer (Fe3) by CCSD and CCSD(T) calculations
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DOI: 10.1063/5.0052065
Abstract: Geometries and energy separations of various low-lying electronic states of an iron trimer (Fe3) are investigated by coupled-cluster singles and doubles (CCSD) and coupled-cluster singles and doubles plus perturbative triples [CCSD(T)] calculations. The ground state… read more here.
Keywords: iron trimer; ccsd; low lying; states iron ... See more keywords