Investigating the Effects of Basis Set on Metal–Metal and Metal–Ligand Bond Distances in Stable Transition Metal Carbonyls: Performance of Correlation Consistent Basis Sets with 35 Density Functionals-Reference-Cited by-同舟云学术

Investigating the Effects of Basis Set on Metal–Metal and Metal–Ligand Bond Distances in Stable Transition Metal Carbonyls: Performance of Correlation Consistent Basis Sets with 35 Density Functionals

Published:2013-06-06 Issue:7 Volume:9 Page:2930-2938
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Narendrapurapu Beulah S.¹,Richardson Nancy A.¹,Copan Andreas V.¹,Estep Marissa L.¹,Yang Zheyue¹,Schaefer Henry F.¹

Affiliation:

1. Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct4002398

Reference83 articles.

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3. Density Functionals for Inorganometallic and Organometallic Chemistry

4. Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations

5. The role of the basis set: Assessing density functional theory

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