wB97XD/Def2-SVP/SCRF=dichloromethane HCCH HCC• + H• CC + H• -77.2421636374 = (-76.5107901661 + -0.501896617511) = (-75.7764210915 + -0.501896617511) -77.2421636374 = -77.012686783611, -76.5107901661 = -76.27831770901 ΔE 144.0 ΔE 145.9 ΔΔE = +1.9 kcal/mol