From owner-chemistry@ccl.net Thu Mar 29 13:05:00 2012 From: "=?iso-8859-1?Q?Jordi_Vill=E0_i_Freixa?= jordi.villafreixa/./gmail.com" To: CCL Subject: CCL: calcualtion of kinetic isotopic effect values Message-Id: <-46593-120329125917-27432-em5pTxP4vAx7vF19ejgd+A---server.ccl.net> X-Original-From: =?iso-8859-1?Q?Jordi_Vill=E0_i_Freixa?= Content-Type: multipart/alternative; boundary=Apple-Mail-2-398341299 Date: Thu, 29 Mar 2012 18:59:03 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: =?iso-8859-1?Q?Jordi_Vill=E0_i_Freixa?= [jordi.villafreixa=-=gmail.com] --Apple-Mail-2-398341299 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 just calculation on H, as the PES is identical. So, frequency calculation is enough On Mar 29, 2012, at 5:26 PM, Jaccob Madhavan chemjaccob(~)yahoo.co.in = wrote: >=20 > Sent to CCL by: "Jaccob Madhavan" [chemjaccob _ yahoo.co.in] > Dear Friends, >=20 > Greetings! For the calculation of kinetic isotopic effect(KIE) values, = optimization with deutrium is needed or only frequency calcualtion is = enough. Any help in this regard will be highily appreciated. >=20 > with best regards > Jaccob >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- > To recover the email address of the author of the message, please = change>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 --=20 Jordi Vill=E0 i Freixa Computational Biochemistry and Biophysics lab GRIB/IMIM/UPF - PRBB C/ Doctor Aiguader, 88; 08003 Barcelona (Spain) Tel: +34 93 316 0504 // Fax: +34 93 316 0550 e-mail: jordi.villa[A]upf.edu=20 web: http://cbbl.imim.es http://www.ascidea.com Twitter: [A]JVillaFreixa [A]aScidea Linkedin: http://es.linkedin.com/in/jordivf --Apple-Mail-2-398341299 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 just = calculation on H, as the PES is identical.

So, frequency calculation = is enough

On Mar 29, 2012, at 5:26 PM, Jaccob = Madhavan chemjaccob(~)yahoo.co.in wrote:

Sent to CCL by: "Jaccob Madhavan" = [chemjaccob _ yahoo.co.in]
Dear Friends,

Greetings! For the = calculation of kinetic isotopic effect(KIE) values, optimization with = deutrium is needed or only frequency calcualtion is enough. Any help in = this regard will be highily appreciated.

with best = regards
Jaccob

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--
Jordi Vill=E0 = i Freixa
Computational Biochemistry and Biophysics lab GRIB/IMIM/UPF = - PRBB
C/ Doctor Aiguader, 88; 08003 Barcelona (Spain)
Tel: +34 93 = 316 0504 // Fax: +34 93 316 0550
e-mail: jordi.villa[A]upf.edu
web: = http://cbbl.imim.es http://www.ascidea.com
Twitter: = [A]JVillaFreixa [A]aScidea
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