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Equilibrium geometry configurations of DMMI and DMHI chromophores in gas phase and microsolvation models

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Zenodo2020-08-26 更新2026-05-25 收录
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Gas phase and microsolvation models are marked as "gas" and "solv" in the file names. Cis- and trans-enol formes are marked as "CIS" and "TRANS", respectively; keto form has "KETO" in the file name.

文件命名中,气相(gas phase)与微溶剂化模型(microsolvation models)分别以"gas"和"solv"作为标识。顺式与反式烯醇构型分别以"CIS"和"TRANS"标记;酮式构型的文件名包含"KETO"字段以作区分。

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Zenodo
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2020-08-26
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