https://www.selleckchem.com/pr....oducts/olprinone.htm
Spin Hamiltonian parameters of a pentanuclear Os 2 III Ni 3 II cyanometallate complex are derived from ab initio wave function based calculations, namely valence-type configuration interaction calculations with a complete active space including spin-orbit interaction (CASOCI) in a single-step procedure. While fits of experimental data performed so far could reproduce the data but the resulting parameters were not satisfactory, the parameters derived in the present work reproduce experimental data and at the same time have a reasonable
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