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DFT Geometries for "Electrifying Amine Carbon Capture by Redox-Tunable Brønsted Acids"

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Zenodo2025-04-03 更新2026-05-26 收录
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DFT-optimzied geometries for all molecules depicted in figure 3 of "Electrifying Amine Carbon Capture by Redox-Tunable Brønsted Acids." Within the file, 'd' denotes deprotonation state, 'm' denotes minus charge state, 'p' denotes positive charge state, and 'rad' denotes a radical. For example, d2 means the molecule has been deprotonated twice, wile m2 denotes the molecule has a charge of -2.

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2025-04-03
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