A simplified manganese (III) -epoxide-chloro-porphyrin complex was used as the initial starting point.
The geometry was optimised using a small basis set.
The ground state is a quintet spin state containing four singly occupied orbitals.
The largest calculated charges are on the Mn(+1.63), Cl (-0.57) and N(-0.90) atoms.
Email CFS or GAMESS-UK at: 