CCSD(T)/Def2-TZVPP/SCRF=dichloromethane HCCH HCC• + H• CC + H• -77.1921235 = (-76.471186 + -0.4998248) = (-75.7855463 + -0.4998248) -77.1921235 = -76.9710108, -76.471186 = -76.2853711 ΔE 138.7; ΔE 116.6 ΔΔE = 22.1 kcal/mol