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Reply to: "The diamine cation is not a chemical example where density functional theory fails".

作者信息

Cheng Xinxin, Jónsson Elvar, Jónsson Hannes, Weber Peter M

机构信息

Department of Chemistry, Brown University, Providence, RI, 02912, United States.

The Hamburg Centre for Ultrafast Imaging (CUI), Universität Hamburg, Luruper Chaussee 149, 22761, Hamburg, Germany.

出版信息

Nat Commun. 2018 Dec 17;9(1):5348. doi: 10.1038/s41467-018-07683-z.

Abstract
摘要

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The diamine cation is not a chemical example where density functional theory fails.
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Observation of Structural Wavepacket Motion: The Umbrella Mode in Rydberg-Excited N-Methyl Morpholine.
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Unitary Optimization of Localized Molecular Orbitals.
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