@Article{macau_mods_00004977,
  author = 	{Alibakhshi, Amin
		and Sch{\"a}fer, Lars V.},
  title = 	{Accurate evaluation of combustion enthalpy by ab-initio computations},
  journal = 	{Scientific reports},
  year = 	{2022},
  publisher = 	{Springer Science and Business Media LLC},
  address = 	{[London]; London},
  volume = 	{12},
  number = 	{1},
  pages = 	{5834},
  keywords = 	{Chemical safety; Chemistry; Physical chemistry; Theoretical chemistry},
  abstract = 	{Accurate evaluation of combustion enthalpy is of high scientific and industrial importance. Although ab-initio computation of the heat of reactions is one of the promising and well-established approaches in computational chemistry, reliable and precise computation of heat of combustion reactions by ab-initio methods is surprisingly scarce in the literature. A handful of works carried out for this purpose report significant inconsistencies between the computed and experimentally determined combustion enthalpies and suggest empirical corrections to improve the accuracy of the ab-initio predicted data. The main aim of the present study is to investigate the reasons behind those reported inconsistencies and propose guidelines for a high-accuracy estimation of heat of reactions via ab-initio computations. We show comparably accurate prediction of combustion enthalpy of 40 organic molecules based on a DSD-PBEP86 double-hybrid density functional theory approach and CCSD(T)-F12 coupled-cluster computations, with mean unsigned errors with respect to experimental data being below 0.5{\%} for both methods.},
  issn = 	{2045-2322},
  doi = 	{10.1038/s41598-022-09844-z},
  url = 	{https://macau.uni-kiel.de/receive/macau_mods_00004977},
  url = 	{https://doi.org/10.1038/s41598-022-09844-z},
  url = 	{http://www.ncbi.nlm.nih.gov/pubmed/35388104},
  file = 	{:https://macau.uni-kiel.de/servlets/MCRFileNodeServlet/macau_derivate_00006271/s41598-022-09844-z.pdf:PDF},
  language = 	{en}
}