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）、题为《基于COSMO-RS的丙酮溶剂中酸性pKa值预测》（DOI:10.1002/jcc.26864）的学术论文的补充数据。数据集包含用作构象搜索输入的初始起始构型，此类构象搜索采用COSMOconf（2020与2021版本）结合TURBOMOLE（7.3版本）完成。对应的输出文件可作为由COSMOtherm提供的COSMO-RS方法计算吉布斯自由能的输入文件。关于文件结构的更多详细信息，请参阅README文件。