基于化合物分子结构的量化计算结果数据库  

A database of quantum chemical calculation results based on compounds molecular structure

作　　者：韩清珍[1] 赵月红[1] 温浩[1] Han Qingzhen;Zhao Yuehong;Wen Hao(State Key Laboratory of Multiphase Complex Systems,Department of Environmental Technology and Engineering,Institute of Process Engineering,Chinese Academy of Sciences,Beijing 100190,P.R.China)

机构地区：[1]中国科学院过程工程研究所,环境技术与工程研究部,多相复杂系统国家重点实验室,北京100190

出　　处：《中国科学数据（中英文网络版）》2018年第3期86-96,共11页China Scientific Data

基　　金：国家科技基础条件平台项目,国家基础科学数据共享服务平台,DKA2017-12-02-05;“十三五”院信息化专项,化学学科领域重点数据库建设与应用服务,XXH1350303-103。

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18000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。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.

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 

分 类 号：G250.74[文化科学—图书馆学] O641[理学—物理化学]