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Heats of Formation of Organic Compounds and Calculational Quantum Chemistry

Joel F. Liebman, Department of Chemistry and Biochemistry
Daniel R. Haney
Diana N. Zeiger

The heat of formation of a compound is among the most important quantities in the chemical understanding of that species. Nonetheless, of the 80 million or soknown species containing carbon (organic compounds), this quantity is known from experiment for about only 10 thousand. On many occasions I have needed information about a specific compound for my chemical research and many times the data have never been determined. This is even more the case when the compound itself is unknown. Calculational quantum chemistry provides both the mathematical and the computational framework to obtain the necessary numerical data so that I and others in chemistry and other related sciences can achieve the more qualitative understanding that is the characterizing strength of my interdisciplinary, international research.