Zone I • Versions ZH2
Abstract: At present, a large number of compounds of known structure lack basic physical property data. In order to promote data integrity and usability in chemistry repositories, the study calculates the structure of about 200,000 compounds using Gaussian03 and Gaussian09 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 improving 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
|Title||A database of quantum chemical calculation results|
|Data authors||Han Qingzhen, Zhao Yuehong, Wen Hao|
|Data corresponding author||Han Qingzhen (firstname.lastname@example.org)|
|Time range||2015 – 2017|
|Data volume||766 KB|
|Data service system||< http://www.sciencedb.cn/dataSet/metaData/630>|
|Sources of funding||The 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 composition||The 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.|
Released: Aug. 2, 2018 （ VersionsZH2）