From owner-chemistry \\at// ccl.net Thu May 25 11:14:00 2023 From: "Marcel Swart marcel.swart]-[gmail.com" To: CCL Subject: CCL:G: Best DFT functional in Gaussian 16 for Fe complexes Message-Id: <-54928-230525105611-14959-6luLcmXK8k2VadO2OsR0oQ**server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary="Apple-Mail=_B1F8C6E8-EEC0-4B1E-8747-5FC3BEAADC56" Date: Thu, 25 May 2023 16:52:40 +0200 Mime-Version: 1.0 (Mac OS X Mail 16.0 \(3731.600.7\)) Sent to CCL by: Marcel Swart [marcel.swart- -gmail.com] --Apple-Mail=_B1F8C6E8-EEC0-4B1E-8747-5FC3BEAADC56 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 OPBE. M. Radon "Benchmarking quantum chemistry methods for spin-state energetics of = iron complexes against quantitative experimental data=E2=80=9D 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=E2=80=9D= 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: >=20 >=20 > 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, >=20 > 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 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 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 OPBE.

M. = Radon
"Benchmarking quantum chemistry methods for spin-state = energetics of iron complexes against quantitative experimental = data=E2=80=9D
Phys. Chem. Chem. Phys., 2019,21, = 4854
https://doi.org/10.1039/C9CP00= 105K

M. Feldt, Q. Manh Phung, K. Pierloot, = R.A. Mata, J.N. Harvey
"Limits of Coupled-Cluster Calculations = for Non-Heme Iron Complexes=E2=80=9D
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
<= 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--