A Density Functional and Thermochemical Study of M−X Bond Lengths and Energies in [MX6]2- Complexes: LDA versus Becke88/Perdew86 Gradient-Corrected Functionals-Reference-Cited by-同舟云学术

A Density Functional and Thermochemical Study of M−X Bond Lengths and Energies in [MX6]2- Complexes: LDA versus Becke88/Perdew86 Gradient-Corrected Functionals

Published:1997-06-01 Issue:26 Volume:101 Page:4793-4798
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Deeth Robert J.¹,Jenkins H. Donald Brooke¹

Affiliation:

1. Inorganic Computational Chemistry Group, Department of Chemistry, University of Warwick, Coventry CV4 7AL, U.K.

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp970374n

Reference49 articles.

1. Computational modelling of transition metal centres

2. Approximate density functional theory as a practical tool in molecular energetics and dynamics

3. Density Functional Methods in Chemistry

4. A Density Functional Study of Active Site Models for Xanthine Oxidase

5. Theoretical Modeling of Water Exchange on [Pd(H2O)4]2+, [Pt(H2O)4]2+, and trans-[PtCl2(H2O)2]

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