DFT/ECP Study of C-H Activation by (PCP)Ir and (PCP)Ir(H)2 (PCP = 3-1, 3-C6H3(CH2PR2)2). Enthalpies and Free Energies of Associative and Dissociative Pathways. - Karsten Krogh-Jespersen; Margaret Czerw; Mira Kanzelberger; Alan S. Goldman (J. Chem. Inf. Comput. Sci., 2001)