PT Journal
AU Alibakhshi, A
   Schäfer, LV
TI Accurate evaluation of combustion enthalpy by ab-initio computations
SO Scientific reports
JI Sci Rep
PY 2022
BP 5834
VL 12
IS 1
PU Springer Science and Business Media LLC
DI 10.1038/s41598-022-09844-z
WP https://macau.uni-kiel.de/receive/macau_mods_00004977
LA en
DE Chemical safety; Chemistry; Physical chemistry; Theoretical chemistry
SN 2045-2322
AB 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.
PI [London]; London
ER