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

Based on our modified classification of elemental species, a framework for automatic generation of multilevel Homodesmotic fragment‐separation ( m HDFS) reactions for chemical species was proposed. Combined the m HDFS framework with a database of heat of formation (HoF) and the calculated electronic...

Full description

Saved in:
Bibliographic Details
Published in:Journal of computational chemistry 2019-05, Vol.40 (13), p.1360-1373
Main Authors: Nguyen, Hieu Thanh, Mai, Tam Van‐Thanh, Huynh, Lam Kim
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Based on our modified classification of elemental species, a framework for automatic generation of multilevel Homodesmotic fragment‐separation ( m HDFS) reactions for chemical species was proposed. Combined the m HDFS framework with a database of heat of formation (HoF) and the calculated electronic structure data for the elemental m HD species, the m HDFS‐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 m HD 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.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.25790