2024
DOI: 10.26434/chemrxiv-2023-9z6bg-v2
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Chelate Complexes of 3d Transition Metal Ions – A Challenge for Electronic-Structure Methods?

Lukas Hehn,
Peter Deglmann,
Michael Kühn

Abstract: Different electronic-structure methods were assessed for their ability to predict two important properties of the industrially relevant chelating agent nitrilotriacetic acid (NTA): its selectivity with respect to six different first-row transition metal ions and the spin-state energetics of its complex with Fe(III). The investigated methods encompassed density functional theory (DFT), the random phase approximation (RPA), coupled cluster (CC) theory, the auxiliary-field quantum Monte-Carlo (AFQMC) method, as w… Show more

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