@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} }