Replication Data for: A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds
收藏DataCite Commons2025-12-09 更新2026-05-03 收录
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https://rdr.kuleuven.be/citation?persistentId=doi:10.48804/BT4ZRW
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资源简介:
This dataset contains the replication data for Q-Chem calculations on perfluorinated compounds and their anions. The study consists of a method assessment for the description of electron attachment and detachment energies, and characterization of the electronic states with special attention for whether the excess electron is localized inside the "cage" formed by the carbon framework. The charge stabilization method was applied whenever the used method described the anion as unbound. The results were published in https://doi.org/10.1039/D5CP00960J .
提供机构:
KU Leuven RDR
创建时间:
2025-12-03



