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