【摘要】 目前，大量已知结构的化合物缺乏基本物性数据和热动力学数据。为了进一步提高化学数据库中数据的完备性和拓展使用性，本数据库利用Gaussian03软件程序基于化合物结构数据库以及化合物基本信息资源对约20万个化合物的结构进行了数据分析和量化几何结构优化、光谱和频率以及热动力学计算模拟，并对量化计算结果文件按国际标准分别提取了化合物物种及相应的红外吸收光谱、偶极矩、绝对极化率、转动温度及转动常数、零点振动能、零点校正、分子内能、焓、自由能、分子动能、等容热容、熵等热动力学参数及其计算谱图数据等。经数据分析、挖掘和查重等二次加工处理后得到18 000个化合物的量化计算结果数据(其中5321个化合物含有谱图数据)。为了提高数据的可使用性，本数据库对所有结果数据都进行了规范化和使用便利化加工处理。更多还原

【Abstract】 At present, a large number of compounds of known structure lack basic physical property data and thermodynamic data. In order to promote data integrity and usability in chemistry database, the study calculates the structure of about 200,000 compounds using Gaussian03 software programs based on compounds structure data and compounds profiles. Meanwhile, the study performs geometric structure optimization, thermodynamic data analysis, and spectrum analysis. Then, compound species, together with their thermodynamic parameters and spectrum data, are extracted from quantum calculation results according to international standards, including infrared absorption spectrum, dipole moment, absolute polarizability, turning temperature and constant, zero-point vibrational energy, zero-point correction, molecular internal energy, molecular kinetic energy, enthalpy, free energy, heat capacity at constant volume, and entropy. A second processing(i.e., data analysis, mining and duplicate checking) results in quantum chemical calculation data of 18000 compounds(including spectrum data of 5321 compounds). To improve data reusability, all the resulted data have been standardized and processed for easier reuse.更多还原