DFT-optimized structures and ORCA output files for salicylaldehyde acylhydrazone probes
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This dataset contains: xyz files in all calculation, including structures of free probes (SBH, SSH, SNH, SNH-OH) and their Al³⁺ complexes. ORCA output (.out) files with DFT/TDDFT calculation details. Used in the manuscript: "Substituent Effects on the Electronic Structures and Fluorescent Properties of Salicylaldehyde Acylhydrazone Probes".
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Zenodo创建时间：
2026-01-10
