High-accuracy theoretical study on the thermochemistry of several formaldehyde derivatives |
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Authors: | Nagy Balázs Csontos József Kállay Mihály Tasi Gyula |
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Affiliation: | Department of Applied and Environmental Chemistry, University of Szeged, Rerrich B. te?r 1., H-6720 Szeged, Hungary. n.balazs@chem.u-szeged.hu |
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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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