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Updated: Jun 6, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
High-accuracy theoretical study on the thermochemistry of several formaldehyde derivatives
Balázs Nagy1, József Csontos, Mihály Kállay
1Department of Applied and Environmental Chemistry, University of Szeged, Rerrich B. tér 1., H-6720 Szeged, Hungary. n.balazs@chem.u-szeged.hu
Abstract:
In the case of several formaldehyde derivatives, with importance in atmospheric and combustion chemistry, the currently available thermochemical values suffer from considerably large uncertainties. In this study a high-accuracy theoretical model chemistry has been used to provide accurate thermochemical data including heats of formation at 0 and 298 K and standard molar entropies at 298 K for CF(2)O, FCO, HFCO, HClCO, FClCO, HOCO, and NH(2)CO. For most of the thermochemical quantities studied here, this investigation delivers the best available estimate.
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