Journal of Physical Chemistry A, Vol.101, No.26, 4776-4780, 1997
Ab-Initio Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of Cyclic C-5 Hydrocarbons
We have obtained Delta(f)H(298) for 11 C-5 cyclic hydrocarbons by calculating Delta(hyd)H(298) and Delta(isom)H(298) via the G2(MP2) and G2(MP2,SVP) ab initio methods, taking Delta(f)H(298)(cyclopentene) as a known reference point. The arithmetic mean deviation between G2(MP2) calculated Delta(f)H(298) and experimental Delta(f)H(298) values is < 1 kcal mol(-1) for the 5 compounds that have been studied experimentally.