Raw Data to "Computational Investigation of Explicit Solvent Effects and Specific Interactions of Hydroxypyrene Photoacids in Acetone, DMSO, and Water"
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https://zenodo.org/record/7594763
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资源简介：
This data is a supplement to the publication entitled "Computational Investigation of Explicit Solvent Effects and Specific Interactions of Hydroxypyrene Photoacids in Acetone, DMSO, and Water" in Physical Chemistry Chemical Physics (DOI: 10.1039/D3CP00800B). It contains the structures (as '.xyz' files) and HF/DFT energies from the quantum chemical (QC) calculations using TURBOMOLE (version 7.6).
Additional information on the file structure is given in the README file.
创建时间：
2023-03-29
