Ab initio study of the thermal isomerization of tricyclo[3.1.0.0(super 2,6)] hexane to [Z,Z]-1,3-cyclohexadiene through the (E,Z)-1,3-cyclohexadiene

The isomerization of tricyclo[3.1.0.0(super 2,6)]hexane to 1,3-cyclohexadiene was studied with the help of ab initio calculations at the multiconfiguration and single-configuration levels of theory. To describe the potential energy surface of the reaction properly, a multiconfiguration based wave function is necessary.