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- W2916898764 abstract "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." @default.
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- W2916898764 date "2019-02-20" @default.
- W2916898764 modified "2023-09-29" @default.
- W2916898764 title "<i>m</i> HDFS‐HoF: A generalized multilevel homodesmotic fragment‐separation reaction based program for heat‐of‐formation calculation for acyclic hydrocarbons" @default.
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- W2916898764 doi "https://doi.org/10.1002/jcc.25790" @default.
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