CCL:G: Best DFT functional in Gaussian 16 for Fe complexes

OPBE.

M. Radon
"Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data”
Phys. Chem. Chem. Phys., 2019,21, 4854
https://doi.org/10.1039/C9CP00105K

M. Feldt, Q. Manh Phung, K. Pierloot, R.A. Mata, J.N. Harvey
"Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes”
J. Chem. Theory Comput. 2019, 15, 922
https://doi.org/10.1021/acs.jctc.8b00963

M. Swart
"Accurate spin-state energies for iron complexes"
J. Chem. Theory Comput. 2008, 4, 2057


On 25 May 2023, at 15:02, Jonathan E Stevens stevenje/audmercy.edu <owner-chemistry#ccl.net> wrote:


Sent to CCL by: "Jonathan E Stevens" [stevenje^udmercy.edu]
Hi,
I would like to try running DFT calculations for organic complexes of Fe3+.
Can anyone recommend the best functional for this in Gaussian 16?
Many thanks,

Jonathan Stevens
University of Detroit Mercy, Chemistry and Biochemistry
stevenje(~)udmercy.edu


Marcel Swart
ICREA Professor at University of Girona (UdG)
Director of Institut de Química Computacional i Catàlisi, UdG

Univ. Girona, Campus Montilivi (Ciències)
c/ M.A. Capmany i Farnés, 69
17003 Girona, Spain

www.marcelswart.eu
marcel.swart#gmail.com