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）的论文《基于COSMO-RS预测丙酮溶剂中的酸pKa值》的补充数据。数据包含使用COSMOconf 2020与2021版本结合TURBOMOLE 7.3版本进行构象搜索所需的初始输入结构；对应的输出文件可作为COSMOtherm提供的COSMO-RS方法计算吉布斯自由能的输入文件。有关文件结构的额外说明详见README文件。