Dataset containing the quantum chemical calculations published in: "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"

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F26%3A00647059" target="_blank" >RIV/61388955:_____/26:00647059 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Dataset containing the quantum chemical calculations published in: "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"
Original language description
This dataset contains the primary data related to the publication "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". Specifically it contains files related to the portion of quantum chemical calculations which were carried out at the Heyrovsky Institute of Physical Chemistry. Included are the input and output files for the Density Matrix Renormalization Group (DMRG) and Adiabatic Connection (AC) calculations of the FES Clusters, including 1 and 2 RDMs from the DMRG calculations.
Czech name
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Czech description
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Project
<a href="/en/project/EH22_008%2F0004558" target="_blank" >EH22_008/0004558: Advanced MUltiscaLe materials for key Enabling Technologies</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2026
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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