From owner-chemistry@ccl.net Wed Sep 2 13:40:00 2009 From: "Johannes Johansson johjo76|a|gmail.com" To: CCL Subject: CCL:G: I need your help Message-Id: <-40155-090902121141-11101-T5s21wlOxNORx0hKFImlCA+/-server.ccl.net> X-Original-From: Johannes Johansson Content-Type: multipart/alternative; boundary=000e0cd4890c15c4fa04729956c5 Date: Wed, 2 Sep 2009 16:46:46 +0200 MIME-Version: 1.0 Sent to CCL by: Johannes Johansson [johjo76__gmail.com] --000e0cd4890c15c4fa04729956c5 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Hua Yu Zhang, this issue was discussed between the 21st and 23rd of August (A. Uwe, J.Johansson and P.Vittorge). You can find it in the list archive. Kind regards / Johannes 2009/9/2 hua yu zhang zhangyuhua0302:_:163.com > > Sent to CCL by: "hua yu zhang" [zhangyuhua0302^_^163.com] > Dear CCLers, > > I hope you can help me explain the following result: > Using Gaussian03 I calculated a transition state and the two respective > energetic minimas connected by the transition state (I checked with an IR= C > calculation). As one expects the electronic energy of the TS is higher > than the electronic energies of the minimas. The problem is that this is > reversed for the Gibbs free energy obtained by frequency calculations: > > E Ezpe G > former minimum -1414.3132335 -1414.003351 -1414.067941 > transition state -1414.3121587 -1414.004012 -1414.069272 > following minimum -1414.100018 > > Is there a chemical or physical explanation for this? Or is it an artefac= t > of the calculations? How can I interpret this result? > > Thanks for your help! > Best wishes, > > yuhua > September 2ed,2009 > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 Adam Johannes Johansson Ph.D., M.Sc. Institut f=C3=BCr Organische Chemie RWTH Aachen University Landoltweg 1 52056 Aachen Germany Cell phone:0708178487 E-mail:johjo76**gmail.com Research web page:www.physto.se/~johjo --000e0cd4890c15c4fa04729956c5 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Hua Yu Zhang,

this issue was discussed between the = 21st and 23rd of August (A. Uwe, J.Johansson and P.Vittorge). You can find = it in the list archive.

Kind regards / Johannes
2009/9/2 hua yu zhang zhangyuhua0302:_:163.com <owner-chemistry**ccl.net>

Sent to CCL by: "hua yu zhang" [zhangyuhua0302^_^163.com]
Dear CCLers,

I hope you can help me explain the following result:
Using Gaussian03 I calculated a transition state and the two respective
energetic minimas connected by the transition state (I checked with an IRC<= br> calculation). As one expects the electronic energy of the TS is higher
than the electronic energies of the minimas. The problem is that this is reversed for the Gibbs free energy obtained by frequency calculations:

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 E =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Ezpe =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0G
former minimum =C2=A0 =C2=A0 =C2=A0-1414.3132335 -1414.003351 =C2=A0 =C2=A0= =C2=A0-1414.067941
transition state =C2=A0 -1414.3121587 =C2=A0-1414.004012 =C2=A0 =C2=A0 =C2= =A0-1414.069272
following minimum =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1414.100018=

Is there a chemical or physical explanation for this? Or is it an artefact<= br> of the calculations? How can I interpret this result?

Thanks for your help!
Best wishes,

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 yuhua
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 September 2ed,2009



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--
Adam Johannes Johansson=
Ph.D., M.Sc.
Institut f=C3=BCr Organische Chemie
RWTH Aachen Univ= ersity
Landoltweg 1
52056 Aachen
Germany
Cell phone:0708178487<= br> E-mail:johjo76**gmail.com<= br>Research web page:www.physto.se/= ~johjo

--000e0cd4890c15c4fa04729956c5--