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Heat Capacity Estimation Using a Complete Set of Homodesmotic Reactions for Organic Compounds
Reliable information about isobaric heat capacities C(P) 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 C(P) by the homodesmotic method is analyzed. Three cases of C(P) calcula...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9692375/ https://www.ncbi.nlm.nih.gov/pubmed/36431914 http://dx.doi.org/10.3390/molecules27227814 |