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基于化合物分子结构的量化计算结果数据库
Scientific Database of the quantum chemical calculation results based on the compounds molecular structure
: 2018 - 06 - 08
: 2018 - 06 - 12
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摘要&关键词
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和Gaussian09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18000个化合物的量化计算结果数据,共计8.6 GB(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。
关键词:化合物结构;量化计算;数据分析加工;热动力学数据;谱图数据
Abstract & Keywords
Abstract: In present, a large number of the compounds known structure lack basic physical property data. In order to further improve the repository data completeness and usability, about 200,000 compounds structure were calculated using Gaussian03 and Gaussian09 software program based on compounds structure of the chemical database. The geometric structure optimization, the thermal dynamic data analysis, and the spectrum analysis, were also calculated. According to the international standard compounds extracted species, the infrared absorption spectrum, the dipole moment, the absolute polarizability, the 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, thermal dynamic parameters such as entropy and its calculation spectrum data are all accepted from the results file of the quantum calculation. Through secondary processing including data analysis, mining and rechecking, 18000 compounds resulting were extracted with a total of 8.6 GB data (5321 compounds contained spectrum data in which). In order to improving the reusability of data, all the results data have been standardized and processed for the using facilitation in the database.
Keywords: Structure of the compounds; Quantum chemical calculation; Data analysis and processing; Thermodynamic data; Spectrum data
稿件与作者信息
韩清珍
Han Qing-zhen
qzhan@ipe.ac.cn
赵月红
Zhao Yuehong
温浩
Wen Hao
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