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Density-Functional Theory Investigation of the Geometric, Energetic, and Optical Properties of the Cobalt(II)tris(2,2'-bipyridine) Complex in the High-Spin and the Jahn-Teller Active Low-Spin States

Vargas, Alfredo; Zerara, Mohamed; Krausz, Elmars; Hauser, Andreas; Lawson Daku, Latevi M


State-of-the-art generalized gradient approximation (GGA) (PBE, OPBE, RPBE, OLYP, and HCTH), meta-GGA (VSXC and TPSS), and hybrid (B3LYP, B3LYP*, O3LYP, and PBE0) functionals are compared for the determination of the structure and the energetics of the D3 [Co(bpy)3]2+ complex in the 4A2 and 4E trigonal components of the high-spin 4T1g(t2g5 e g2) state and in the low-spin 2E state of octahedral 2Eg(t2g6 e g1) parentage. Their comparison extends also to the investigation of the Jahn-Teller...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct6001384


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