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

 Sent to CCL by: Fedor Goumans [goumans#,#scm.com]
 Dear Jonathan,
Here is a recent paper recommending the S12g functional: https://onlinelibrary.wiley.com/doi/10.1002/qua.26121
However, I don't think that's implemented in Gaussian. So you may try the BP86 functional instead, with D3 dispersion corrections.
You may want to think about basis sets as well! https://pubs.acs.org/doi/10.1021/jp803441m 
 Hope this helps,
 Fedor
 On 25/05/2023 15:02, Jonathan E Stevens stevenje/audmercy.edu 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-- 
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