CCL:G: Best DFT functional in Gaussian 16 for Fe complexes
- From: חיה
קורנוויץ -
פרופ/Haya Kornweitz - Prof
<hayak#,#ariel.ac.il>
- Subject: CCL:G: Best DFT functional in Gaussian 16 for Fe
complexes
- Date: Thu, 25 May 2023 14:33:12 +0000
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> From: owner-chemistry+hayak==ariel.ac.il[]ccl.net
<owner-chemistry+hayak==ariel.ac.il[]ccl.net> on behalf of Jonathan E
Stevens stevenje/audmercy.edu <owner-chemistry[]ccl.net>
Sent: Thursday, May 25, 2023 4:02:30 PM
To: חיה
קורנוויץ -
פרופ/Haya Kornweitz - Prof <hayak[]ariel.ac.il>
Subject: CCL:G: Best DFT functional in Gaussian 16 for Fe complexes
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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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owner-chemistry+hayak==ariel.ac.il[]ccl.net
<owner-chemistry+hayak==ariel.ac.il[]ccl.net> on behalf of
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<owner-chemistry[]ccl.net><br>
<b>Sent:</b> Thursday, May 25, 2023 4:02:30 PM<br>
<b>To:</b> חיה
קורנוויץ -
פרופ/Haya Kornweitz - Prof
<hayak[]ariel.ac.il><br>
<b>Subject:</b> CCL:G: Best DFT functional in Gaussian 16 for Fe
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Sent to CCL by: "Jonathan E Stevens"
[stevenje^udmercy.edu]<br>
Hi,<br>
I would like to try running DFT calculations for organic complexes of
Fe3+.<br>
Can anyone recommend the best functional for this in Gaussian 16?<br>
Many thanks,<br>
<br>
Jonathan Stevens<br>
University of Detroit Mercy, Chemistry and Biochemistry<br>
stevenje(~)udmercy.edu<br>
<br>
<br>
<br>
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