Raw Data to "Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2"

This data is a supplement to the publication entitled "Theoretical Study on the Photoacidity of Hydroxypyrene Derivatives in DMSO Using ADC(2) and CC2" in the The Journal of Physical Chemistry A (DOI: 10.1021/acs.jpca.2c04436). It contains the structures (as '.xyz' files) and HF/DFT energies from the quantum chemical (QC) calculations using TURBOMOLE (version 7.4). Additional information on the file structure is given in the README file.本数据集为发表于《物理化学A辑》（The Journal of Physical Chemistry A，DOI: 10.1021/acs.jpca.2c04436）、题为《使用ADC(2)与CC2方法对二甲基亚砜（Dimethyl sulfoxide, DMSO）中羟基芘衍生物的光酸性开展理论研究》的论文的补充数据。其包含使用TURBOMOLE（版本7.4）完成的量子化学（Quantum Chemistry, QC）计算所得的分子结构（以.xyz格式文件存储）与哈特里-福克（Hartree-Fock, HF）/密度泛函理论（Density Functional Theory, DFT）能量数据。有关文件结构的更多细节，请参见README文件。