Articles with "set homodesmotic" as a keyword



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Heat Capacity Estimation Using a Complete Set of Homodesmotic Reactions for Organic Compounds

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Published in 2022 at "Molecules"

DOI: 10.3390/molecules27227814

Abstract: Reliable information about isobaric heat capacities CP is necessary to determine the energies of organic compounds and chemical processes at an arbitrary temperature. In this work, the possibility of theoretical estimation of CP by the… read more here.

Keywords: heat capacity; organic compounds; complete set; heat ... See more keywords