Thermochemistry & kinetics · 2023
High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method
Sarah N. Elliott, Murat Keçeli, Manik K. Ghosh, Kieran P. Somers, Henry J. Curran, Stephen J. Klippenstein
J. Phys. Chem. A 127, 1512–1531 (2023)
Summary
Introduces the automated CBH-ANL connectivity-based-hierarchy method and applies it to 194 alkane-oxidation species to deliver 0 K heats of formation with sub-kcal/mol 2σ uncertainties for combustion-relevant molecules.
Keywords
thermochemistryheats of formationCBH-ANLconnectivity-based hierarchycombustionalkane oxidationautomationhigh-accuracy quantum chemistry
Cite
@article{2023_elliott_cbh_anl_heats_of_formation,
title = {High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method},
author = {Sarah N. Elliott and Murat Keçeli and Manik K. Ghosh and Kieran P. Somers and Henry J. Curran and Stephen J. Klippenstein},
journal = {J. Phys. Chem. A 127, 1512–1531 (2023)},
year = {2023}
}