Data Paper Zone II Versions ZH3 Vol 3 (3) 2018.
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A database of quantum chemical calculation results based on compounds molecular structure
Dataset URL >>
: 2018 - 06 - 08
: 2018 - 08 - 02
: 2018 - 09 - 29
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Abstract & Keywords
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.
Keywords: compounds structure; quantum chemical calculation; data analysis and processing; thermodynamic data; spectrum data
Dataset Profile
TitleA database of quantum chemical calculation results
Data authorsHan Qingzhen, Zhao Yuehong, Wen Hao
Data corresponding authorHan Qingzhen (qzhan@ipe.ac.cn)
Time range2015 – 2017
Data volume766 KB
Data format*.xls
Data service system< http://www.sciencedb.cn/dataSet/metaData/630>
Sources of fundingThe National R&D Infrastructure and Facility Development Program of China, Fundamental Science Data Sharing Platform (DKA2017-12-02-05);
CAS informatization project during the Thirteenth Five-Year Plan – "Key Database Construction and Application Services for the Discipline of Chemistry" (XXH1350303-103).
Database compositionThe dataset consists of 13 subsets in total: Dipole moment (Debye), Exact polarizability, Approx. polarizability, Rotational temperatures (Kelvin), Rotational constants (GHZ), Zero-point vibrational energy (kJ/mol), Zero-point correction (Hartree/Particle), Thermal energy (kJ/mol), Thermal enthalpy (kJ/mol), Thermal free energy (kJ/mol), Total molecular kinetic energy (kJ/mol), CV (J/Mol-Kelvin), S (J/Mol-Kelvin). The database contains one compressed data file titled Quantumdata.xls, which stores thermodynamic chemical properties data resulted from quantum calculation.
Article and author information
Han Qing-zhen
主要承担工作:量化计算结果数据库的创建、量化数据的计算分析、更新和维护。
qzhan@ipe.ac.cn
Zhao Yuehong
主要承担工作:量化计算结果数据库的创建和运营维护。
Wen Hao
主要承担工作:量化计算结果数据库的开发。
Publication records
Released: Aug. 2, 2018 ( VersionsZH2
Published: Sept. 29, 2018 ( VersionsZH3
References
中国科学数据
csdata