Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2–,3–,4–, [Fe2S2(SCys)4]2–, [Fe2S2(S-p-tol)4]2–, and [Fe2S2(S-o-xyl)4]2– Complexes

Authors

Demeter Tzeli

Published

November 19, 2024

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Journal of Chemical Theory and Computation

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DOI

10.1021/acs.jctc.4c00781

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2–,3–,4–, [Fe2S2(SCys)4]2–, [Fe2S2(S-p-tol)4]2–, and [Fe2S2(S-o-xyl)4]2– Complexes

Authors

Demeter Tzeli

Published

November 19, 2024

Add a comment...

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Journal

Journal of Chemical Theory and Computation

Topics

DOI

10.1021/acs.jctc.4c00781

Paper

Paper

Paper

Paper

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2–,3–,4–, [Fe2S2(SCys)4]2–, [Fe2S2(S-p-tol)4]2–, and [Fe2S2(S-o-xyl)4]2– Complexes

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Journal

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Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2–,3–,4–, [Fe2S2(SCys)4]2–, [Fe2S2(S-p-tol)4]2–, and [Fe2S2(S-o-xyl)4]2– Complexes

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Journal

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