000K utf8 1100 $c2022 1500 eng 2050 urn:nbn:de:gbv:8:3-2024-00689-5 2051 10.1038/s41598-022-09844-z 3000 Alibakhshi, Amin 3010 Schäfer, Lars V 4000 Accurate evaluation of combustion enthalpy by ab-initio computations$hSpringer Science and Business Media LLC [Alibakhshi, Amin] 4030 $nSpringer Science and Business Media LLC 4209 Accurate evaluation of combustion enthalpy is of high scientific and industrial importance. Although ab-initio computation of the heat of reactions is one of the promising and well-established approaches in computational chemistry, reliable and precise computation of heat of combustion reactions by ab-initio methods is surprisingly scarce in the literature. A handful of works carried out for this purpose report significant inconsistencies between the computed and experimentally determined combustion enthalpies and suggest empirical corrections to improve the accuracy of the ab-initio predicted data. The main aim of the present study is to investigate the reasons behind those reported inconsistencies and propose guidelines for a high-accuracy estimation of heat of reactions via ab-initio computations. We show comparably accurate prediction of combustion enthalpy of 40 organic molecules based on a DSD-PBEP86 double-hybrid density functional theory approach and CCSD(T)-F12 coupled-cluster computations, with mean unsigned errors with respect to experimental data being below 0.5% for both methods. 4950 https://doi.org/10.1038/s41598-022-09844-z$xR$3Volltext$534 4950 https://nbn-resolving.org/urn:nbn:de:gbv:8:3-2024-00689-5$xR$3Volltext$534 4961 https://macau.uni-kiel.de/receive/macau_mods_00004977 5051 530 5051 540 5550 Chemical safety 5550 Chemistry 5550 Physical chemistry 5550 Theoretical chemistry