From owner-chemistry@ccl.net Wed Apr 19 07:56:00 2023 From: "Andreas H Goeller agoeller:live.de" To: CCL Subject: CCL: energy profile diagrams Message-Id: <-54889-230419075426-8833-nklfxi52Uf4fqJfwpWMIVw|a|server.ccl.net> X-Original-From: "Andreas H Goeller" Date: Wed, 19 Apr 2023 07:54:23 -0400 Sent to CCL by: "Andreas H Goeller" [agoeller|-|live.de] Dear scientists, is there a software to create reaction energy diagrams, as seen in many publications? Ideally a windows software? It didn't find any via google searches. Greetings Andreas From owner-chemistry@ccl.net Wed Apr 19 10:42:01 2023 From: "Victor Rosas Garcia rosas.victor(a)gmail.com" To: CCL Subject: CCL: energy profile diagrams Message-Id: <-54890-230419103642-9815-NuDcQ3SMbh4H+sDPMPYMyQ!^!server.ccl.net> X-Original-From: Victor Rosas Garcia Content-Type: multipart/alternative; boundary="0000000000009c0ed905f9b159b4" Date: Wed, 19 Apr 2023 08:34:25 -0600 MIME-Version: 1.0 Sent to CCL by: Victor Rosas Garcia [rosas.victor-.-gmail.com] --0000000000009c0ed905f9b159b4 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable For diagramas like that, I have used gnuplot. It is not the easiest thing to use, but it gives me a lot of control. Once you get a working script, it is easy to change and correct things. Victor El mi=C3=A9, 19 abr 2023 a las 6:59, Andreas H Goeller agoeller:live.de (< owner-chemistry,+,ccl.net>) escribi=C3=B3: > > Sent to CCL by: "Andreas H Goeller" [agoeller|-|live.de] > Dear scientists, > > is there a software to create reaction energy diagrams, as seen in many > publications? Ideally a windows software? It didn't find any via google > searches. > > Greetings > Andreas > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0000000000009c0ed905f9b159b4 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
For diagramas like that, I have used gnuplot.=C2=A0 It is = not the easiest=C2=A0thing to use, but it gives me a lot of control.=C2=A0 = Once you get a working script, it is easy to change and correct things.
Victor

El mi=C3=A9, 19 abr 2023 a las 6:59, Andreas = H Goeller agoeller:live.de (<owner-chemistry,+,ccl.net>) escribi=C3= =B3:

Sent to CCL by: "Andreas H Goeller" [agoeller|-|live.de]
Dear scientists,

is there a software to create reaction energy diagrams, as seen in many publications? Ideally a windows software? It didn't find any via google=
searches.

Greetings
Andreas



-=3D This is automatically added to each message by the mailing script =3D-=
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--0000000000009c0ed905f9b159b4-- From owner-chemistry@ccl.net Wed Apr 19 12:12:01 2023 From: "Jan Labanowski jasienku*gmail.com" To: CCL Subject: CCL: CCL will not be attended for 2 weeks Message-Id: <-54891-230419120929-13196-2UomeKMT/d65wo4fdU7gsA**server.ccl.net> X-Original-From: Jan Labanowski Content-Type: multipart/alternative; boundary="000000000000d72e7f05f9b2a4b5" Date: Wed, 19 Apr 2023 12:08:56 -0400 MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [jasienku~!~gmail.com] --000000000000d72e7f05f9b2a4b5 Content-Type: text/plain; charset="UTF-8" Dear CCL Members, I will be out of town hiking for over 2 weeks starting tomorrow. If you have jobs to announce (http://www.ccl.net/jobs) or messages to post, do it now, since I will be in Utah, and nobody will be available to "push the button" on CCL server in Columbus, Ohio. Jan Labanowski CCL Manager ccl|*|ccl.net --000000000000d72e7f05f9b2a4b5 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear CCL Members,
I will be out of town hiking for ove= r 2 weeks starting tomorrow. If you have jobs to announce (http://www.ccl.net/jobs) or messages to post, do it= now, since I will be in Utah, and nobody will be available to "push t= he button" on CCL server in=C2=A0Columbus,=C2=A0Ohio.

Jan Labanowski
CCL Manager

--000000000000d72e7f05f9b2a4b5-- From owner-chemistry@ccl.net Wed Apr 19 20:11:00 2023 From: "Fedor Goumans goumans]^[scm.com" To: CCL Subject: CCL: energy profile diagrams Message-Id: <-54892-230419184135-20768-h6vtBoY3wgJ4ayKAWX7JPw]~[server.ccl.net> X-Original-From: Fedor Goumans Content-Language: en-US Content-Type: multipart/alternative; boundary="------------LcrHa7WWPlttHxLIgxkMC6k5" Date: Thu, 20 Apr 2023 00:41:19 +0200 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans%%scm.com] This is a multi-part message in MIME format. --------------LcrHa7WWPlttHxLIgxkMC6k5 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit Hi Andreas, Maybe something like this could be useful: https://www.scm.com/doc/Tutorials/StructureAndReactivity/PESExpHydrohalogenation.html#ams-pesexp-hydrohalogenation Kind regards, Fedor > > Sent to CCL by: "Andreas H Goeller" [agoeller|-|live.de] > Dear scientists, > > is there a software to create reaction energy diagrams, as seen in many > publications? Ideally a windows software? It didn't find any via google > searches. > > Greetings > Andreas> > -- Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials --------------LcrHa7WWPlttHxLIgxkMC6k5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit

Hi Andreas,

Maybe something like this could be useful:

https://www.scm.com/doc/Tutorials/StructureAndReactivity/PESExpHydrohalogenation.html#ams-pesexp-hydrohalogenation

Kind regards,

Fedor


Sent to CCL by: "Andreas H Goeller" [agoeller|-|live.de]
Dear scientists,

is there a software to create reaction energy diagrams, as seen in many
publications? Ideally a windows software? It didn't find any via google
searches.

Greetings
Andreas



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-- 
Dr. T. P. M. (Fedor) Goumans
Chief Customer Officer
Software for Chemistry & Materials BV
De Boelelaan 1083
1081 HV Amsterdam, The Netherlands

https://www.scm.com
https://twitter.com/SCM_Amsterdam
https://www.linkedin.com/company/software-for-chemistry-&-materials
--------------LcrHa7WWPlttHxLIgxkMC6k5-- From owner-chemistry@ccl.net Wed Apr 19 21:38:00 2023 From: "Steven Kirk stevenrkirk]^[gmail.com" To: CCL Subject: CCL: energy profile diagrams Message-Id: <-54893-230419211202-21692-RBVq29qa4bhJGUvAIj5RZw*server.ccl.net> X-Original-From: Steven Kirk Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 20 Apr 2023 10:11:42 +0900 MIME-Version: 1.0 Sent to CCL by: Steven Kirk [stevenrkirk .. gmail.com] On 4/20/2023 7:41 AM, Fedor Goumans goumans]^[scm.com wrote: > Hi Andreas, > > Maybe something like this could be useful: > > https://www.scm.com/doc/Tutorials/StructureAndReactivity/PESExpHydrohalogenation.html#ams-pesexp-hydrohalogenation > > Kind regards, > > Fedor Also, a quick search here might yield something useful: https://github.com/search?q=energy+level+diagrams Quite a lot of matching Python projects, and Python on Windows is relatively easy. Regards, Steven Kirk > >> >> Sent to CCL by: "Andreas H Goeller" [agoeller|-|live.de] >> Dear scientists, >> >> is there a software to create reaction energy diagrams, as seen in many >> publications? Ideally a windows software? It didn't find any via google >> searches. >> >> Greetings >> Andreas >> >> >> >> E-mail to subscribers: CHEMISTRY .. ccl.net or use: >> >> >> E-mail to administrators: CHEMISTRY-REQUEST .. ccl.net or use>> >> > -- > Dr. T. P. M. (Fedor) Goumans > Chief Customer Officer > Software for Chemistry & Materials BV > De Boelelaan 1083 > 1081 HV Amsterdam, The Netherlands > > https://www.scm.com > https://twitter.com/SCM_Amsterdam > https://www.linkedin.com/company/software-for-chemistry-&-materials > -- Prof. Steven R. Kirk (steven.kirk(0)cantab.net, suwen(0)hunnu.edu.cn) 100 Talents of Hunan Award Recipient College of Chemistry and Chemical Engineering, Hunan Normal University 36 Lushan Road, Changsha 410081, Hunan Province, P.R. China Website: http://www.beaconresearch.org orcid.org/0000-0002-0462-6962