Abstract
A program system for the empirical calculation of heats of formation has been developed. Substructures for the prediction of heats of formation for radicals and positively charged species as well as for neutral molecules have been derived. Substructures for molecules and the corresponding enthalpy contributions are obtained from a database of experimental heats of formation by multilinear regression analysis.
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© 1991 Springer-Verlag Berlin Heidelberg
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Rafeiner, K., Gasteiger, J. (1991). Calculation of Heats of Formation for Organic Radicals and Cations. In: Gmehling, J. (eds) Software Development in Chemistry 5. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-76325-0_8
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DOI: https://doi.org/10.1007/978-3-642-76325-0_8
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-53532-4
Online ISBN: 978-3-642-76325-0
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