From owner-chemistry@ccl.net Tue Apr 21 14:38:00 2020 From: "MarySue Flick marysue|a|q-chem.com" To: CCL Subject: CCL: Q-Chem Can Now be Run in the Cloud Message-Id: <-54025-200421142753-19429-vVbHBel6tzNtxpHD/CYtqA..server.ccl.net> X-Original-From: "MarySue Flick" Date: Tue, 21 Apr 2020 14:27:52 -0400 Sent to CCL by: "MarySue Flick" [marysue]-[q-chem.com] To our fellow computational chemists, The worldwide spread of COVID-19 affects us all. The Q-Chem team will continue to keep those directly affected by this virus in our thoughts, as we work remotely as part of sheltering in place. It is at times like this that we are all reminded about what is most important. Because of the challenges many of us face in accessing our usual computational resources, Q-Chem has stepped up the development of our software, and we are excited to announce that Q-Chem software can now be run in the Cloud. For the duration of this crisis, we will provide a free license to use Q-Chem in the Cloud for our customers. You can view instructions on how to deploy Q-Chem in the Cloud at www.q- chem.com/Cloud.html. If you are not familiar with Q-Chem software, please watch our three-minute video, http://www.q-chem.com/images/QChem480_lowRes.mp4. We hope that this development might be useful to you as you seek to mitigate the impact of the crisis on your ability to perform computational research. Stay safe, The Q-Chem Team From owner-chemistry@ccl.net Tue Apr 21 17:50:00 2020 From: "David Shobe shobedavid*|*gmail.com" To: CCL Subject: CCL:G: pKa calculation by gaussian Message-Id: <-54026-200421161156-24691-bHKOgb5KkySlL43BIev/Cw{}server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="0000000000004d9edc05a3d2a0a0" Date: Tue, 21 Apr 2020 15:11:41 -0500 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid-,-gmail.com] --0000000000004d9edc05a3d2a0a0 Content-Type: text/plain; charset="UTF-8" Mohammed-- As the ions should be separated in aqueous solution, calculation of the ammonium ion (and ammonia) should be enough. However, for good results, you need a good model of the solvent. I think you'll need at least 4 explicit water molecules, one at each H atom of the NH4+. The pKa of ammonium is something you can look up in a table. The interesting question is what level of theory, including solvent model, gives the best results. --David On Wed, Apr 15, 2020, 4:09 PM Ibtesam Mohammed Desoky girl51115..yahoo.com < owner-chemistry ~ ccl.net> wrote: > > Sent to CCL by: "Ibtesam Mohammed Desoky" [girl51115]-[yahoo.com] > > > Dear CCLers, > > How can I calculate pKa for ammonium iodide by gaussian16? > > I would like to calculate pKa for ammonium iodide, do I have to put > iodide > or just do calculations for ammonium using gaussian16 ?? > > Best regards, > Ibtesam> > > --0000000000004d9edc05a3d2a0a0 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Mohammed--

As the ions should be separated in aqueous solution, calculation = of the ammonium ion (and ammonia) should be enough.=C2=A0

However, for good results, you need a goo= d model of the solvent. I think you'll need at least 4 explicit water m= olecules, one at each H atom of the NH4+.

=
The pKa of ammonium is something you can look up in a tab= le. The interesting question is what level of theory, including solvent mod= el, gives the best results.

--David

On Wed, Apr 15, 2020, 4:09 PM Ibtesam Mohammed Desoky= girl51115..yahoo.com <owner-chemistry ~ ccl.net> wrote:
=

Sent to CCL by: "Ibtesam Mohammed Desoky" [girl51115]-[yahoo.co= m]


Dear CCLers,

How can I calculate pKa for ammonium iodide by gaussian16?

=C2=A0I would like to calculate pKa for ammonium iodide, do I have to put i= odide
or just do calculations for ammonium using gaussian16 ??

Best regards,
=C2=A0 Ibtesam



-=3D This is automatically added to each message by the mailing script =3D-=
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--0000000000004d9edc05a3d2a0a0-- From owner-chemistry@ccl.net Tue Apr 21 18:25:00 2020 From: "David Shobe shobedavid|-|gmail.com" To: CCL Subject: CCL:G: pKa calculation by gaussian Message-Id: <-54027-200421161512-25115-AvygpyEkbLoRAB1U+Yr9Vw[a]server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="000000000000fa762705a3d2abb1" Date: Tue, 21 Apr 2020 15:14:57 -0500 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid++gmail.com] --000000000000fa762705a3d2abb1 Content-Type: text/plain; charset="UTF-8" Sorry, I copied your middle name, not your first name. --David On Tue, Apr 21, 2020, 3:11 PM David Shobe wrote: > Mohammed-- > > As the ions should be separated in aqueous solution, calculation of the > ammonium ion (and ammonia) should be enough. > > However, for good results, you need a good model of the solvent. I think > you'll need at least 4 explicit water molecules, one at each H atom of the > NH4+. > > The pKa of ammonium is something you can look up in a table. The > interesting question is what level of theory, including solvent model, > gives the best results. > > --David > > On Wed, Apr 15, 2020, 4:09 PM Ibtesam Mohammed Desoky girl51115..yahoo.com > wrote: > >> >> Sent to CCL by: "Ibtesam Mohammed Desoky" [girl51115]-[yahoo.com] >> >> >> Dear CCLers, >> >> How can I calculate pKa for ammonium iodide by gaussian16? >> >> I would like to calculate pKa for ammonium iodide, do I have to put >> iodide >> or just do calculations for ammonium using gaussian16 ?? >> >> Best regards, >> Ibtesam>> >> >> --000000000000fa762705a3d2abb1 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Sorry, I copied your middle name, not your first name. --= David

On Tue, Apr 21, 2020, 3:11 PM David Shobe <shobedavid()gmail.com> wrote:
Mohammed--
<= br>
As the ions should be separated in aqueous solut= ion, calculation of the ammonium ion (and ammonia) should be enough.=C2=A0<= /div>

However, for good result= s, you need a good model of the solvent. I think you'll need at least 4= explicit water molecules, one at each H atom of the NH4+.

The pKa of ammonium is something you can= look up in a table. The interesting question is what level of theory, incl= uding solvent model, gives the best results.

--David

On Wed, Apr 15, 2020, 4:09 PM Ibtesa= m Mohammed Desoky girl51115..yahoo.com <owner-chemistry()ccl.net> = wrote:

Sent to CCL by: "Ibtesam Mohammed Desoky" [girl51115]-[yahoo.com]


Dear CCLers,

How can I calculate pKa for ammonium iodide by gaussian16?

=C2=A0I would like to calculate pKa for ammonium iodide, do I have to put i= odide
or just do calculations for ammonium using gaussian16 ??

Best regards,
=C2=A0 Ibtesam



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY()ccl.net or use:
=C2=A0 =C2=A0 =C2=A0 http://www= .ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST()ccl.net = or use
=C2=A0 =C2=A0 =C2=A0 http://www= .ccl.net/cgi-bin/ccl/send_ccl_message
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Before posting, check wait time at: http://www.ccl.net
Job: http://www.ccl.net/jobs
Conferences: http://= server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.= ccl.net/chemistry/searchccl/index.shtml
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--000000000000fa762705a3d2abb1-- From owner-chemistry@ccl.net Tue Apr 21 21:40:00 2020 From: "Hao-Bo Guo guohaobo- -gmail.com" To: CCL Subject: CCL:G: pKa calculation by gaussian Message-Id: <-54028-200421191547-20548-85SrheIaI6XdYE4GVF//aA++server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: text/plain; charset="UTF-8" Date: Tue, 21 Apr 2020 19:15:30 -0400 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo|gmail.com] Besides the levels of theory and solvent models, a thermodynamic cycle may be needed to transfer the results calculated in vacuum to the aqueous phase, and importantly, a meaningful standard state is necessary to report the pKa's. On Tue, Apr 21, 2020 at 6:41 PM David Shobe shobedavid*|*gmail.com wrote: > > Mohammed-- > > As the ions should be separated in aqueous solution, calculation of the ammonium ion (and ammonia) should be enough. > > However, for good results, you need a good model of the solvent. I think you'll need at least 4 explicit water molecules, one at each H atom of the NH4+. > > The pKa of ammonium is something you can look up in a table. The interesting question is what level of theory, including solvent model, gives the best results. > > --David > > On Wed, Apr 15, 2020, 4:09 PM Ibtesam Mohammed Desoky girl51115..yahoo.com wrote: >> >> >> Sent to CCL by: "Ibtesam Mohammed Desoky" [girl51115]-[yahoo.com] >> >> >> Dear CCLers, >> >> How can I calculate pKa for ammonium iodide by gaussian16? >> >> I would like to calculate pKa for ammonium iodide, do I have to put iodide >> or just do calculations for ammonium using gaussian16 ?? >> >> Best regards, >> Ibtesam>> E-mail to subscribers: CHEMISTRY|a|ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST|a|ccl.net or use>> >> -- Hao-Bo Guo Dept. Computer Science & Engineering University of Tennessee Chattanooga