Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/27821
Title: The heat of formation of 2-H heptafluoropropane by ab initio calculations
Authors: Lee, EPF
Dyke, JM
Chow, WK 
Chau, FT
Mok, DKW 
Issue Date: 2005
Publisher: North-Holland
Source: Chemical physics letters, 2005, v. 402, no. 1-3, p. 32-36 How to cite?
Journal: Chemical physics letters 
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.
URI: http://hdl.handle.net/10397/27821
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2004.12.004
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