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Elsevier, Chemical Physics Letters, 1-3(402), p. 32-36, 2005

DOI: 10.1016/j.cplett.2004.12.004

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The heat of formation of 2-H Heptafluoropropane by ab initio calculations

Journal article published in 2005 by Epf P. F. Lee, Jm M. Dyke, Wk-K. Chow, Ft-T. Chau, Dkw K. W. Mok ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

The heat of formation of the fire suppressant, 2-H Heptafluoropropane, which is a replacement for ozone depleting halons, ΔH f, 298 K(CF 3CHFCF 3), has been calculated at the B3LYP, MP2 and CCSD(T) levels with basis sets of up to cc-pVQZ quality, and with the model chemistry methods: G2(MP2), G2, G3 and CBS-Q, employing three reaction schemes. The CBS limit value of -370.6 ± 2.3 kcal/mol obtained is believed to be the most reliable value currently available. This is recommended to be used in thermochemical/kinetic modelling of the inhibition chemistry of CF 3CHFCF 3 in flames. ; Department of Building Services Engineering