Raw Data to "Prediction of acid pKa values in the solvent acetone based on COSMO-RS"

This data is a supplement to the publication entitled "Prediction of Acid pKa Values in the Solvent Acetone based on COSMO-RS" in the Journal of Computational Chemistry (DOI:10.1002/jcc.26864). The data includes initial starting structures as inputs for conformer searches using COSMOconf (versions 2020 and 2021) in combination with TURBOMOLE (version 7.3). The corresponding output files serve as inputs for the calculation of Gibbs free energies using COSMO-RS as provided by COSMOtherm. Additional information on the file structure is given in the README file.本数据集为发表于《计算化学期刊》（Journal of Computational Chemistry，DOI:10.1002/jcc.26864）、标题为《基于COSMO-RS的丙酮溶剂中酸的pKa值预测》的学术论文的补充材料。数据集包含构象搜索所需的初始起始结构，这些结构可作为COSMOconf（2020与2021版本）结合TURBOMOLE（7.3版本）开展构象搜索的输入文件。对应的输出文件则可作为依托COSMOtherm提供的COSMO-RS方法计算吉布斯自由能的输入文件。有关文件结构的更多细节，请参见README文件。