M. Swart

"Accurate spin-state energies for iron = complexes"

J. Chem. Theory Comput. 2008, 4, 2057

http://www.dx.doi.org/10.= 1021/ct800277a

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

<= br>

Marcel Swart
ICREA Professor at University = of Girona (UdG)
Director of Institut de = Qu=C3=ADmica Computacional i Cat=C3=A0lisi, UdG

Univ. = Girona, Campus Montilivi (Ci=C3=A8ncies)
c/ M.A. Capmany i Farn=C3=A9s,= 69
17003 Girona, = Spain

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

= --Apple-Mail=_B1F8C6E8-EEC0-4B1E-8747-5FC3BEAADC56-- From owner-chemistry@ccl.net Thu May 25 12:59:01 2023 From: "Fedor Goumans goumans##scm.com" To: CCL Subject: CCL:G: Best DFT functional in Gaussian 16 for Fe complexes Message-Id: <-54929-230525095858-30147-51JRAxxp+zo/CPmcgb/fdQ[-]server.ccl.net> X-Original-From: Fedor Goumans Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 25 May 2023 15:55:25 +0200 MIME-Version: 1.0 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-- Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials From owner-chemistry@ccl.net Thu May 25 13:34:01 2023 From: "Martin Kaupp martin.kaupp#,#tu-berlin.de" To: CCL Subject: CCL:G: Best DFT functional in Gaussian 16 for Fe complexes Message-Id: <-54930-230525121428-19556-hTitDK8LdE2528rtmp+xtg%x%server.ccl.net> X-Original-From: Martin Kaupp Content-Type: multipart/alternative; boundary="------------mQPpycKfExDGLxcw0tmZxDdB" Date: Thu, 25 May 2023 18:13:13 +0200 MIME-Version: 1.0 Sent to CCL by: Martin Kaupp [martin.kaupp=-=tu-berlin.de] --------------mQPpycKfExDGLxcw0tmZxDdB Content-Type: text/plain; charset="UTF-8"; format=flowed Content-Transfer-Encoding: 8bit Here are two very recent high-level theory benchmark studies, one of which als includes an extensive variety of functionals for Fe2+: /Spin-state splittings in 3d transition-metal complexes revisited: towards a reliable theory benchmark. M. Reimann, M. Kaupp J. Chem. Theory Comput. /2023/,//19/, 97−108. DOI: 10.1021/acs.jctc.2c00925. /Spin-state splittings in 3d transition-metal complexes revisited: benchmarking approximate methods for adiabatic spin-state energy differences in Fe(II) complexes./M. Reimann, M. Kaupp /J. Chem. Theory Comput./ 2022, /18/, 7442-7456. DOI: 10.1021/acs.jctc.2c00924. Best regards, Martin Kaupp Am 25.05.2023 um 16:52 schrieb Marcel Swart marcel.swart]-[gmail.com: > 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 > http://www.dx.doi.org/10.1021/ct800277a > > >> On 25 May 2023, at 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 > > > 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 > > -- Prof. Dr. Martin Kaupp Technische Universität Berlin Institut für Chemie Theoretische Chemie Sekr. C 7 Strasse des 17. Juni 135 D-10623 Berlin Gebäude C, Ostflügel, EG, Raum C 78 Telefon +49 30 314 79682 Telefax +49 30 314 21075 email:martin.kaupp . tu-berlin.de www:http://www.quantenchemie.tu-berlin.de/ --------------mQPpycKfExDGLxcw0tmZxDdB Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: 8bit

Here are two very recent high-level theory benchmark studies, one of which als includes an extensive variety of functionals for Fe2+:

Spin-state splittings in 3d transition-metal complexes revisited: towards a reliable theory benchmark. M. Reimann, M. Kaupp J. Chem. Theory Comput. 2023, 19, 97−108. DOI: 10.1021/acs.jctc.2c00925.

Spin-state splittings in 3d transition-metal complexes revisited: benchmarking approximate methods for adiabatic spin-state energy differences in Fe(II) complexes. M. Reimann, M. Kaupp J. Chem. Theory Comput. 2022, 18, 7442-7456. DOI: 10.1021/acs.jctc.2c00924.

Best regards,

Martin Kaupp

Am 25.05.2023 um 16:52 schrieb Marcel Swart marcel.swart]-[gmail.com:

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

http://www.dx.doi.org/10.1021/ct800277a

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

-- 
Prof. Dr. Martin Kaupp
Technische Universität Berlin 
Institut für Chemie 
Theoretische Chemie 
Sekr. C 7 
Strasse des 17. Juni 135 
D-10623 Berlin 

Gebäude C, Ostflügel, EG, Raum C 78
Telefon  +49 30 314 79682
Telefax +49 30 314 21075
email: martin.kaupp . tu-berlin.de
www: http://www.quantenchemie.tu-berlin.de/

--------------mQPpycKfExDGLxcw0tmZxDdB--