Compuond I in horseradish peroxidase enzyme: magnetic state assessment by quadratic confuiguration interaction calculations

Quadratic configuration interaction procedure with single and double electronic excitations (QCISD) has been used, for the first time, to calculate the electronic structure of the Compound I (CpdI), which represents a key intermediate in the catalytic cycle of Horseradish Peroxidase (HRP) enzyme.