Doi: 10.1016/j.cplett.2006.05.050

The carbon-carbon bond dissociation energy as a function of the chain length

All the C–C fragmentations of the linear n-alkanes, C_nH_2n+2, for n = 2 to n = 10 and the final C–H bond breaking have been calculated with the composite methods G2, G2MP2, G3, G3MP2B3 and G3B3. The results have been compared with the available experimental data.