The bond dissociation energies of 1-butene

The bond dissociation energis of 1-butene (CH2 = CHCH2CH3) and several calibration systems are computed using the G2(MP2) approach. The agreement between the calibration systems and experiment is very good. The computed values for 1-butene are compared with those for the calibration systems and the agreement between the computed results for 1-butene and the ‘rule of thumb’ values from the smaller systems is remarkably good.