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Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes

Feldt, M; Phung, QM; Pierloot, K; Mata, RA; Harvey, JN

Feldt, M; Harvey, JN (reprint author), Katholieke Univ Leuven, Dept Chem, Celestijnenlaan 200f,Box 2404, B-3001 Leuven, Belgium.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019; 15 (2): 922

Abstract

In a large variety of studies, the coupled-cluster method with singles, doubles, and perturbative triples (CCSD(T)) is used as a reference for benchma......

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