m HDFS-HoF: A generalized multilevel homodesmotic fragment-separation reaction based program for heat-of-formation calculation for acyclic hydrocarbons,Journal of Computational Chemistry

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m HDFS-HoF: A generalized multilevel homodesmotic fragment-separation reaction based program for heat-of-formation calculation for acyclic hydrocarbons
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2019-02-20 , DOI: 10.1002/jcc.25790
Hieu Thanh Nguyen ₁ , Tam Van-Thanh Mai _{1,

2} , Lam Kim Huynh ₃

Affiliation

Based on our modified classification of elemental species, a framework for automatic generation of multilevel Homodesmotic fragment‐separation (mHDFS) reactions for chemical species was proposed. Combined the mHDFS framework with a database of heat of formation (HoF) and the calculated electronic structure data for the elemental mHD species, the mHDFS‐HoF program was constructed in C/C++ language to calculate heat of formation for a species of interest on‐the‐fly. Using the electronic structure data calculated at CBS‐QB3 level of theory for the elemental mHD species, applications and robustness of the code were discussed with several acyclic hydrocarbon systems including neutral and radical species. On‐going work and extension to other systems were also discussed. The program and the supporting files can be freely downloaded at https://sites.google.com/view/mhdfs/. © 2019 Wiley Periodicals, Inc.

中文翻译：

m HDFS-HoF：基于通用多级同质碎片分离反应的无环烃生成热计算程序

基于我们对元素种类的改进分类，提出了一种自动生成化学种类多级同质片段分离（mHDFS）反应的框架。将 mHDFS 框架与形成热 (HoF) 数据库和计算出的元素 mHD 物种的电子结构数据相结合，mHDFS-HoF 程序是用 C/C++ 语言构建的，用于计算感兴趣物种的形成热。苍蝇。使用在 CBS-QB3 理论水平为元素 mHD 物种计算的电子结构数据，代码的应用和稳健性与包括中性和自由基物种在内的几种非环烃系统进行了讨论。还讨论了正在进行的工作和扩展到其他系统。该程序和支持文件可以在 https://sites 免费下载。google.com/view/mhdfs/。© 2019 威利期刊公司。

更新日期：2019-02-20

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