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Replication Data for: "Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges" and "Combining extrapolated electron localization functions and Berlin's binding functions for the prediction of dissociative electron attachment"

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DataCite Commons2025-12-08 更新2026-05-03 收录
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https://rdr.kuleuven.be/citation?persistentId=doi:10.48804/BYM4DD
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资源简介:
This dataset contains the replication data for charge stabilization calculations on ethene and chlorinated ethene derivatives. These compounds form metastable anions that cannot be modelled using conventional quantum chemical methods and therefore require adapted approaches, e.g. charge stabilization. We combined this approach with conceptual density functional theory and studied the dissociative electron attachment process to these anions. The calculations were performed using the Q-Chem quantum chemical software. The results were published in https://doi.org/10.1063/5.0128503 and https://doi.org/10.1063/5.0180011 .
提供机构:
KU Leuven RDR
创建时间:
2025-12-03
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