Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)<sub>6</sub>]<sup>2+</sup>(M = Fe, Co)

Max Lawson Daku, Latévi; Aquilante, Francesco; W. Robinson, Timothy; Hauser, Andreas

doi:10.1021/ct300592w

Public

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+(M = Fe, Co)

Published in Journal of Chemical Theory and Computation • Sep 26, 2012

Authors:

Latévi Max Lawson Daku

Francesco Aquilante

Timothy W. Robinson

Abstract

Highly accurate estimates of the high-spin/low-spin energy difference Δ E HL el in the high-spin complexes [Fe(NCH) 6 ] 2+ and [Co(NCH) 6 ] 2+ have been obtained from the results of CCSD(T) calculations extrapolated to the complete basis set limit. These estimates are shown to be strongly influenced...

Subject

Energetics

Density functional theory

Relativistic quantum chemistry

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