What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O₂ with a Cu(I)-α-Ketocarboxylate

Full Citation

S. M. Huber, A. R. Moughal Shahi, F. Aquilante, C. J. Cramer, and L. Gagliardi, What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O₂ with a Cu(I)-α-Ketocarboxylate, J. Chem. Theory Comput., 2009, 5, 2967–2976. DOI: 10.1021/ct900282m