CCSD(T)/Def2-TZVPP , no solvent HCCH HCC• + H• CC + H• -77.1891247 = (-76.4690787 + -0.4998098) = (-75.7846187 + -0.4998098) -77.1891247 = -76.9688885, -76.4690787 = -76.2844285 ΔE 138.2 ΔE 115.9 ΔΔE = 22.3 kcal/mol