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Nguyen, Hieu Thanh; Mai, Tam Van‐Thanh; Huynh, Lam Kim

mHDFS‐HoF: A generalized multilevel homodesmotic fragment‐separation reaction based program for heat‐of‐formation calculation for acyclic hydrocarbons

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  • Media type: E-Article
  • Title: mHDFS‐HoF: A generalized multilevel homodesmotic fragment‐separation reaction based program for heat‐of‐formation calculation for acyclic hydrocarbons
  • Contributor: Nguyen, Hieu Thanh; Mai, Tam Van‐Thanh; Huynh, Lam Kim
  • Published: Wiley, 2019
  • Published in: Journal of Computational Chemistry, 40 (2019) 13, Seite 1360-1373
  • Language: English
  • DOI: 10.1002/jcc.25790
  • ISSN: 0192-8651; 1096-987X
  • Keywords: Computational Mathematics ; General Chemistry
  • Origination:
  • Footnote:
  • Description: 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.