From owner-chemistry@ccl.net Thu Aug 23 09:02:00 2012 From: "sobereva sobjubao^-^yahoo.com.cn" To: CCL Subject: CCL: Electronnegativity and QM Message-Id: <-47453-120823035847-18499-+levQvfSkSHQQiSC9EbEag!^!server.ccl.net> X-Original-From: sobereva Content-Type: multipart/alternative; boundary="-1348685567-50844123-1345708715=:74583" Date: Thu, 23 Aug 2012 15:58:35 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao .. yahoo.com.cn] ---1348685567-50844123-1345708715=:74583 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hello, Sergio =A0 Multiwfn (http://multiwfn.codeplex.com) is a free and open-source wavefunct= ion analysis program, an example of AIM analysis is given in Section 4.2.1 = of the manual, critical points and bond paths can be directly visualized=A0= by the program. =A0 Relative to AIM, it may be more useful to study electronegativity problem f= rom atomic charge point of view.=A0I have plotted the relationship between = methyl charges calculated by various methods and electronegativity of subst= ituent atoms of methane, if you have interest, see Fig.1 and Fig.2 of the p= aper http://www.whxb.pku.edu.cn/EN/abstract/abstract27818.shtml =A0 Tian Lu --- On Thu, 8/23/12, Sergio Manzetti sergio.manzetti^-^gmx.com wrote: > From: Sergio Manzetti sergio.manzetti^-^gmx.com Subject: CCL: Electronnegativity and QM To: "Lu, Tian " Date: Thursday, August 23, 2012, 12:08 AM Dear Nikita! Thanks for your clear answer. Is there software to draw this? I am wondering how it can be related to sym= metry. Take for instance CCl3, it is tetrahedral with the three chlorine at= oms on the "bottom" (If I am not mistaking). How will the electronnegative = drawing effect be then? I heard of AIM, however it is not free of charge. Are there free software p= rograms for this? Best wishes Sergio =A0 ----- Original Message ----- > From: Nikita Matsunaga Sent: 08/22/12 05:52 PM To: sergio.manzetti|-|gmx.com Subject: CCL: Electronnegativity and QM =A0 =20 Sergio,=20 I just saw your posting on how to see the electronegativity effect using qu= antum mechanical procedure. Several articles by Ken Wiberg at Yale in mid = 80s have exactly what you are talking about. One can follow the "bond path= ", as defined by Dick Bader in his Atoms in Molecule concept. The bond pat= h between two carbon atoms in ethane, for example, show a straight line. W= hen the bon path is followed for trans-1,2difluroethane, it is curved, and = was attributed to electronegativity effect.=20 Nikita=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=20 Nikita Matsunaga Associate Professor=20 Dep. of Chem. & Biochem. Tel (718) 488-1445=20 Long Island University Fax (718) 488-1465=20 Brooklyn, NY 11201 Nikita.Matsunaga|-|liu.edu=20 http://myweb.liu.edu/~nmatsuna=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=20 =A0 ----- Original Message ----- > From: Nikita Matsunaga Sent: 08/22/12 05:52 PM To: sergio.manzetti|-|gmx.com Subject: CCL: Electronnegativity and QM =A0 ---1348685567-50844123-1345708715=:74583 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hello, Sergio
 
Multiwfn (http://multiwfn.cod= eplex.com) is a free and open-source wavefunction analysis program, an = example of AIM analysis is given in Section 4.2.1 of the manual, critical p= oints and bond paths can be directly visualized by the program.
 
Relative to AIM, it may be more useful to study electronegativity prob= lem from atomic charge point of view. I have plotted the relationship = between methyl charges calculated by various methods and electronegativity = of substituent atoms of methane, if you have interest, see Fig.1 and Fig.2 = of the paper http://www.whxb.pku.edu.= cn/EN/abstract/abstract27818.shtml
 
Tian Lu


--- On Thu, 8/23/12, Sergio Manzetti sergio.manzetti^-^gmx.= com <owner-chemistry{=}ccl.net> wrote:

From: Sergio Manzetti sergio.manzetti^-^gmx.com &= lt;owner-chemistry{=}ccl.net>
Subject: CCL: Electronnegativity and QMTo: "Lu, Tian " <sobjubao{=}yahoo.com.cn>
Date: Thursday, = August 23, 2012, 12:08 AM

Dear Nikita! Thanks for your clear answer.
<= BR>Is there software to draw this? I am wondering how it can be related to = symmetry. Take for instance CCl3, it is tetrahedral with the three chlorine= atoms on the "bottom" (If I am not mistaking). How will the electronnegati= ve drawing effect be then?

I heard of AIM, however it is not free of= charge. Are there free software programs for this?

Best wishes
<= BR>
Sergio


 

----- Original Message -----

From: Nikita Matsunaga

Sent: 08/22/12 05:52 PM

To: sergio.manzetti|-|gmx.com

Subject: CCL: Electronnegativity and QM=

 




=20
Sergio,=20

I just saw your posting on how to see the electronegativity effect using qu=
antum mechanical procedure.  Several articles by Ken Wiberg at Yale in mid =
80s have exactly what you are talking about.  One can follow the "bond path=
", as defined by Dick Bader in his Atoms in Molecule concept.  The bond pat=
h between two carbon atoms in ethane, for example, show a straight line.  W=
hen the bon path is followed for trans-1,2difluroethane, it is curved, and =
was attributed to electronegativity effect.=20

Nikita=20


=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=20

 Nikita Matsunaga            Associate Professor=20

 Dep. of Chem. & Biochem.     Tel (718) 488-1445=20

 Long Island University       Fax (718) 488-1465=20

 Brooklyn, NY 11201     Nikita.Matsunaga|-|liu.=
edu<mailto:Nikita.Matsunaga|-|liu.edu>=20

                  http:=
//myweb.liu.edu/~nmatsuna=20

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=20

 

----- Original Message -----

From: Nikita Matsunaga

Sent: 08/22/12 05:52 PM

To: sergio.manzetti|-|gmx.com

Subject: CCL: Electronnegativity and QM=

 

---1348685567-50844123-1345708715=:74583-- From owner-chemistry@ccl.net Thu Aug 23 11:58:00 2012 From: "Ambar Banerjee ambarpchem---gmail.com" To: CCL Subject: CCL: orca basis set error Message-Id: <-47454-120823071332-23376-wsqHhLf0JCwkeWHKwZ2CXQ!A!server.ccl.net> X-Original-From: "Ambar Banerjee" Date: Thu, 23 Aug 2012 07:13:31 -0400 Sent to CCL by: "Ambar Banerjee" [ambarpchem+/-gmail.com] i am unable to run a job using cc-pvdz for Ni atom. please help me by giving me sample input file of the basis, i tried by assigning cc_pvdz basis to Ni from emsl using GAMESS(US) format but it shows Error - unknown or unsupported basis set for HF-GTO (0). for further information there are othe atoms like N and O to which i also like to assign CC-PVDZ basis set also. please guide me through the input format. From owner-chemistry@ccl.net Thu Aug 23 14:24:00 2012 From: "Sergio Manzetti sergio.manzetti[-]gmx.com" To: CCL Subject: CCL: Electronnegativity and QM Message-Id: <-47455-120823100323-16814-d3nIV0Yg22fYFJjKtrB6kw]![server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary167041345730595837525" Date: Thu, 23 Aug 2012 16:03:15 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti*_*gmx.com] --========GMXBoundary167041345730595837525 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear Tian, the link didn't work. The program seems very useful, I will download it. Thank you Sergio ----- Original Message ----- > From: sobereva sobjubao^-^yahoo.com.cn Sent: 08/23/12 09:58 AM To: Manzetti, Sergio Subject: CCL: Electronnegativity and QM Hello, Sergio Multiwfn (http://multiwfn.codeplex.com ) is a free and open-source wavefunction analysis program, an example of AIM analysis is given in Section 4.2.1 of the manual, critical points and bond paths can be directly visualized by the program. Relative to AIM, it may be more useful to study electronegativity problem from atomic charge point of view. I have plotted the relationship between methyl charges calculated by various methods and electronegativity of substituent atoms of methane, if you have interest, see Fig.1 and Fig.2 of the paper http://www.whxb.pku.edu.cn/EN/abstract/abstract27818.shtml Tian Lu --- On *Thu, 8/23/12, Sergio Manzetti sergio.manzetti^-^gmx.com wrote: From: Sergio Manzetti sergio.manzetti^-^gmx.com Subject: CCL: Electronnegativity and QM To: "Lu, Tian " Date: Thursday, August 23, 2012, 12:08 AM Dear Nikita! Thanks for your clear answer. Is there software to draw this? I am wondering how it can be related to symmetry. Take for instance CCl3, it is tetrahedral with the three chlorine atoms on the "bottom" (If I am not mistaking). How will the electronnegative drawing effect be then? I heard of AIM, however it is not free of charge. Are there free software programs for this? Best wishes Sergio ----- Original Message ----- > From: Nikita Matsunaga Sent: 08/22/12 05:52 PM To: sergio.manzetti|-|gmx.com Subject: CCL: Electronnegativity and QM Sergio, I just saw your posting on how to see the electronegativity effect using quantum mechanical procedure. Several articles by Ken Wiberg at Yale in mid 80s have exactly what you are talking about. One can follow the "bond path", as defined by Dick Bader in his Atoms in Molecule concept. The bond path between two carbon atoms in ethane, for example, show a straight line. When the bon path is followed for trans-1,2difluroethane, it is curved, and was attributed to electronegativity effect. Nikita ================================================= Nikita Matsunaga Associate Professor Dep. of Chem. & Biochem. Tel (718) 488-1445 Long Island University Fax (718) 488-1465 Brooklyn, NY 11201 Nikita.Matsunaga|-|liu.edu https://www.gmx.com/callgate-6.60.5.0/rms/6.60.5.0/mail/getBody?folderId=2&messageId=ZXFpb94qRiYoRPt4gW1iz29paNCLO5qD&purpose=display&bodyType=html&reloadHack0.16077347464611091=true# http://myweb.liu.edu/~nmatsuna http://myweb.liu.edu/~nmatsuna&lang=en ================================================= ----- Original Message ----- > From: Nikita Matsunaga Sent: 08/22/12 05:52 PM To: sergio.manzetti|-|gmx.com Subject: CCL: Electronnegativity and QM --========GMXBoundary167041345730595837525 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear Tian, the l= ink didn't work. The program seems very useful, I will download it.
= =20
=20 Thank you
=20
=20 Sergio
=20
=20

=20 =C2=A0

=20
=20

=20 ----- = Original Message -----

=20

=20 From: = sobereva sobjubao^-^yahoo.com.cn

=20

=20 Sent: = 08/23/12 09:58 AM

=20

=20 To: Ma= nzetti, Sergio

=20

=20 Subjec= t: CCL: Electronnegativity and QM

=20
=20
=20 =20 =20 =20 =20 =20 =20
=20
=20 Hello, Sergio
=20
=20 =C2=A0
=20
=20 Multiwfn (http://multiwfn.c= odeplex.com) is a free and open-source wavefunction analysis program, a= n example of AIM analysis is given in Section 4.2.1 of the manual, critical= points and bond paths can be directly visualized by the program.=20
=20 =C2=A0
=20
=20 Relative to AIM, it may be more useful to study electronegativity pr= oblem from atomic charge point of view. I have plotted the relationshi= p between methyl charges calculated by various methods and electronegativit= y of substituent atoms of methane, if you have interest, see Fig.1 and Fig.= 2 of the paper http://www.whxb.pku.ed= u.cn/EN/abstract/abstract27818.shtml
=20
=20 =C2=A0
=20
=20 Tian Lu
=20
=20
=20
=20 --- On Thu, 8/23/12, Sergio Manzetti sergio.manzetti^-^gmx.com <owner-chemistry ~~ ccl.net> wrote:
=20
=20
=20 From: Sergio Manzetti sergio.manzetti^-^gmx.com <owner-chemistry = ~~ ccl.net>
=20 Subject: CCL: Electronnegativity and QM
=20 To: "Lu, Tian " <sobjubao ~~ yahoo.com.cn>
=20 Date: Thursday, August 23, 2012, 12:08 AM
=20
=20
=20

=20 Dear Nikita! Thanks for your clear answer.
=20
=20 Is there software to draw this? I am wondering how it can be relat= ed to symmetry. Take for instance CCl3, it is tetrahedral with the three ch= lorine atoms on the "bottom" (If I am not mistaking). How will the electron= negative drawing effect be then?
=20
=20 I heard of AIM, however it is not free of charge. Are there free s= oftware programs for this?
=20
=20 Best wishes
=20
=20
=20 Sergio
=20
=20
=20  

=20
=20
=20

=20 ----- Original Message -----

=20

=20 From: Nikita Matsunaga

=20

=20 Sent: 08/22/12 05:52 PM

=20

=20 To: sergio.manzetti|-|gmx.com

=20

=20 Subject: CCL: Electronnegativity and QM

=20
=20

=20  
=20
=20
=20
=20 =C2=A0

=20 
=20
=20
Sergio,=20

I just saw your posting on how to see the electronegativity effect using qu=
antum mechanical procedure.  Several articles by Ken Wiberg at Yale in mid =
80s have exactly what you are talking about.  One can follow the "bond path=
", as defined by Dick Bader in his Atoms in Molecule concept.  The bond pat=
h between two carbon atoms in ethane, for example, show a straight line.  W=
hen the bon path is followed for trans-1,2difluroethane, it is curved, and =
was attributed to electronegativity effect.=20

Nikita=20


=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=20

 Nikita Matsunaga            Associate Professor=20

 Dep. of Chem. & Biochem.     Tel (718) 488-1445=20

 Long Island University       Fax (718) 488-1465=20

 Brooklyn, NY 11201     Nikita.Matsunaga|-|liu.edu<ma=
ilto:Nikita.Matsunaga|-|liu.edu>=20

                  http://myweb.liu=
.edu/~nmatsuna=20

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=20
=20
=20

=20 =C2=A0

=20
=20

=20 ----- Original Message -----

=20

=20 From: Nikita Matsunaga

=20

=20 Sent: 08/22/12 05:52 PM

=20

=20 To: sergio.manzetti|-|gmx.com

=20

=20 Subject: CCL: Electronnegativity and QM

=20
=20

=20 =C2=A0

=20
=20
=20
=20
=20 --========GMXBoundary167041345730595837525-- From owner-chemistry@ccl.net Thu Aug 23 16:23:00 2012 From: "Olexandr Isayev olexandr#,#olexandrisayev.com" To: CCL Subject: CCL: Reminder: 21th Conference on Current Trends in Computational Chemistry (November 9-10, 2012) Message-Id: <-47456-120823140442-444-GsHsO4tbpoyhlrEOqGZcxw() server.ccl.net> X-Original-From: Olexandr Isayev Content-Type: multipart/alternative; boundary=20cf307c9d2615274404c7f2b15f Date: Thu, 23 Aug 2012 13:04:13 -0500 MIME-Version: 1.0 Sent to CCL by: Olexandr Isayev [olexandr(-)olexandrisayev.com] --20cf307c9d2615274404c7f2b15f Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Colleague, This is the reminder about early (discounted) registration deadline for the 21th Conference on Current Trends in Computational Chemistry (21th CCTCC). Only one week left to save $100 off the cost of registration. Meeting will be held in Jackson, Miss (USA), on November 9-10, 2012. This CCTCC meeting will gather plenary lectures by fifteen distinguished invited speakers. It will also provide the opportunity to all members of our community, researchers and students, to present and discuss their work through several poster sessions. Contributions in all areas of methods development, applications in theoretical chemistry, computational physics and biology are welcome. Students will have excellent opportunity to participate in poster competition with monetary prizes for the three best posters. See more at http://cctcc.icnanotox.org/ Important Date: Early (discounted) registration and abstract submission is open until August 31, 2012. Venue: As usual the conference will be held at the Hilton Jackson Hotel, Jackson, Miss. (USA). Confirmed list of invited speakers: Alexey Arbuznikov, Technische Universitat Berlin, Germany Rodney Bartlett, QTP, University of Florida Mark Cronin, Liverpool John Moores University, UK Miguel Fuentes-Cabrera, Oak Ridge National Laboratory Bartosz A. Grzybowski, Northwestern University Jiande Gu, Shanghai Institute of Materia Medica, China Steven Gwaltney, Mississippi State University Svetlana Kilina, North Dakota State University Felice Lightstone, Lawrence Livermore National Laboratory Jumras Limtrakul, Kasetsart University, Thailand P.C. Mishra, Banaras Hindu University Minh Nguyen, Katholieke Universiteit Leuven, Belgium Peter Pulay, The University of Arkansas Damien Riedel, Universit=E9 Paris Sud, France Jan Urban, Comenius University, Slovakia All details about registration, abstracts and housing may be found at http://cctcc.icnanotox.org Questions? Email us at cctcc..icnanotox.org Please also feel free to forward this invitation to any potentially interested colleagues. We look forward to seeing you in Jackson this Fall! Conference web site: http://cctcc.icnanotox.org/ On behalf of the Organizing Committee, Olexandr Isayev --20cf307c9d2615274404c7f2b15f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Colleague,

This is the reminder about early (discounted) regist= ration deadline for the 21th Conference on Current Trends in Computational = Chemistry (21th CCTCC). Only one week left to save $100 off the cost of reg= istration. Meeting will be held in Jackson, Miss (USA), on November 9-10, 2= 012.

This CCTCC meeting will gather plenary lectures by fifteen distinguishe= d invited speakers. It will also provide the opportunity to all members of = our community, researchers and students, to present and discuss their work = through several poster sessions. Contributions in all areas of methods deve= lopment, applications in theoretical chemistry, computational physics and b= iology are welcome.

Students will have excellent opportunity to participate in poster compe= tition with monetary prizes for the three best posters.

See more at = http://cctcc.icnanotox.org/
=C2=A0
Important Date:
Early (discounted) registration and abstract s= ubmission is open until August 31, 2012.
=C2=A0
Venue:
As usual th= e conference will be held at the Hilton Jackson Hotel, Jackson, Miss. (USA)= .
=C2=A0
Confirmed list of invited speakers:
Alexey Arbuznikov, Technische Univer= sitat Berlin, Germany=E2=80=A8
Rodney Bartlett, QTP, University of Flori= da
Mark Cronin, Liverpool John Moores University, UK
Miguel Fuentes-C= abrera, Oak Ridge National Laboratory
Bartosz A. Grzybowski, Northwestern University
Jiande Gu, Shanghai Insti= tute of Materia Medica, China
=E2=80=A8Steven Gwaltney, Mississippi Stat= e University
Svetlana Kilina, North Dakota State University
Felice Li= ghtstone, Lawrence Livermore National Laboratory
Jumras Limtrakul, Kasetsart University, Thailand
P.C. Mishra, Banaras Hi= ndu University=E2=80=A8
Minh Nguyen, Katholieke Universiteit Leuven, Bel= gium
Peter Pulay, The University of Arkansas=E2=80=A8
Damien Riedel, = Universit=C3=A9 Paris Sud, France
Jan Urban, Comenius University, Slovakia

All details about registrat= ion, abstracts and housing may be found at http://cctcc.icnanotox.org
Questions? Email us at cctcc..icnanotox.org
=C2=A0
Please also feel free to forward this invitation to any potential= ly interested colleagues.
We look forward to seeing you in Jackson this = Fall!

Conference web site: h= ttp://cctcc.icnanotox.org/
=C2=A0
On behalf of the Organizing Committee,
Olexandr Isayev
--20cf307c9d2615274404c7f2b15f-- From owner-chemistry@ccl.net Thu Aug 23 17:51:00 2012 From: "Daniel Glossman-Mitnik dglossman]*[gmail.com" To: CCL Subject: CCL: Experimental vertical and adiabatic PIs and EAs Message-Id: <-47457-120823174906-13630-jahpwI7Vg1F+3zd9f3YuPw .. server.ccl.net> X-Original-From: Daniel Glossman-Mitnik Content-Type: multipart/alternative; boundary=047d7b6d8564c7500804c7f5d307 Date: Thu, 23 Aug 2012 15:49:00 -0600 MIME-Version: 1.0 Sent to CCL by: Daniel Glossman-Mitnik [dglossman^gmail.com] --047d7b6d8564c7500804c7f5d307 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear netters: Perhaps this is a silly question, but I would like to know which distinct experimental methods are used nowadays to measure experimental adiabatic and vertical ionization potentials (PIs) and electron affinities (EAs) of molecules. Indees, I already know how to calculate these quantities (both adiabatic and vertical) and I understand the differences between them. But I would like to know which different experiment are performed to assesss that what are they measuring is the adiabatic or the vertical IP or EA. As a related question, =C2=BFis there any compilation of experimental electron affinities (vertical or adiabatic9 for large molecules (not a ten or twenty atom molecule)? Thanks in advance, Daniel ***************************************************************************= ************************************ Dr. Daniel Glossman-Mitnik Laboratorio Virtual NANOCOSMOS Centro de Investigaci=C3=B3n en Materiales Avanzados, SC Departamento de Simulaci=C3=B3n Computacional y Modelado Molecular Miguel de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, Mexico Phone: +52 614 4391151 Secretary/FAX: +52 614 4391130 Lab: +52 614 4394805 E-mail: daniel.glossman. .. .cimav.edu.mx dglossman. .. .gmail.com WWW: http://www.cimav.edu.mx/cv/daniel.glossman http://blogs.cimav.edu.mx/daniel.glossman ***************************************************************************= ************************************ --047d7b6d8564c7500804c7f5d307 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear netters:

Perhaps this is a silly question, but I would like to = know which distinct experimental methods are used nowadays to measure exper= imental adiabatic and vertical ionization potentials (PIs) and electron aff= inities (EAs) of molecules. Indees, I already know how to calculate these q= uantities (both adiabatic and vertical) and I understand the differences be= tween them. But I would like to know which different experiment are perform= ed to assesss that what are they measuring is the adiabatic or the vertical= IP or EA. As a related question, =C2=BFis there any compilation of experim= ental electron affinities (vertical or adiabatic9 for large molecules (not = a ten or twenty atom molecule)?

Thanks in advance,

Daniel

*****************= ***************************************************************************= *******************
Dr. Daniel Glossman-Mitnik
Laboratorio Virtual N= ANOCOSMOS
Centro de Investigaci=C3=B3n en Materiales Avanzados, SC
Departamento de= Simulaci=C3=B3n Computacional y Modelado Molecular
Miguel de Cervantes = 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, Mexico
Phone: +52 61= 4 4391151=C2=A0=C2=A0 Secretary/FAX: +52 614 4391130=C2=A0 =C2=A0 Lab: +52 = 614 4394805
E-mail:=C2=A0 daniel.glossman. .. .cimav.edu.mx=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 dglossman. .. .gmail.com
WWW:=C2=A0 http://www.cimav.edu.mx/cv/daniel.glossman
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 http://blogs.cimav.edu.mx/dan= iel.glossman
*******************************************************= ********************************************************

--047d7b6d8564c7500804c7f5d307-- From owner-chemistry@ccl.net Thu Aug 23 19:54:00 2012 From: "Nguyen Minh Ly nguyenminhly2209[-]yahoo.com" To: CCL Subject: CCL:G: Graphed by Gaussian Message-Id: <-47458-120823195217-15126-joc6O4FfksehdL8CWzcl7w%server.ccl.net> X-Original-From: "Nguyen Minh Ly" Date: Thu, 23 Aug 2012 19:52:16 -0400 Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209(0)yahoo.com] Dear sir, I'm Ly, Viet Nam I have made a few chemical experiments. So I have a few parameters which need represented by a graph. Can you tell me how to do this by Gaussian ? Thanks for your helping. From owner-chemistry@ccl.net Thu Aug 23 21:14:00 2012 From: "Amy Austin amy_jean_austin[A]yahoo.com" To: CCL Subject: CCL:G: Graphed by Gaussian Message-Id: <-47459-120823210941-26312-v/4Cna/TB11siM7Ukq+0lg()server.ccl.net> X-Original-From: Amy Austin Content-Type: multipart/alternative; boundary="752418115-820976415-1345770574=:39216" Date: Thu, 23 Aug 2012 18:09:34 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Amy Austin [amy_jean_austin,+,yahoo.com] --752418115-820976415-1345770574=:39216 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi Ly,=0A=0AIf you share more details about what you hope to study, I am su= re that many of us would be delighted to assist.=0A=0AI look forward to hea= ring more.=0A=0AKind regards,=0A=0AAmy=0A=0A=0A=0A=0A______________________= __________=0A From: Nguyen Minh Ly nguyenminhly2209[-]yahoo.com =0ATo: "Austin, Amy J " = =0ASent: Thursday, August 23, 2012 7:52 PM=0ASubject: CCL:G: Graphed by Gau= ssian=0A =0A=0ASent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209(0)yahoo.c= om]=0ADear sir,=0AI'm Ly, Viet Nam=0AI have made a few chemical experiments= . So I have a few parameters which need =0Arepresented by a graph. Can you = tell me how to do this by Gaussian ?=0AThanks for your helping.=0A=0A=0A=0A= -=3D This is automatically added to each message by the mailing script =3D-= =0A= =0A=0Aloo= k up the X-Original-From: line in the mail header.=0A=0AE-mail to subscribe= rs: CHEMISTRY.().ccl.net or use:=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/= send_ccl_message=0A=0AE-mail to administrators: CHEMISTRY-REQUEST.().ccl.net o= r use=0A=A0 =A0 =A0=0A=0ASu= bscribe/Unsubscribe: =0A=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.= shtml=0A=0A=0A=0AJob:= http://www.ccl.net/jobs =0AConferences: http://server.ccl.net/chemistry/an= nouncements/conferences/=0A=0ASearch Messages: http://www.ccl.net/chemistry= /searchccl/index.shtml=0A=0AIf your mail bounces from CCL with 5.7.1 error,= check:=0A=A0 =A0 =A0=0A=0ARTFI: http://www= .ccl.net/chemistry/aboutccl/instructions/ --752418115-820976415-1345770574=:39216 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Ly,

If you = share more details about what you hope to study, I am sure that many of us = would be delighted to assist.

I look forward to hearing more.
Kind regards,

Amy


<= div style=3D"font-family: times new roman, new york, times, serif; font-siz= e: 12pt;">
<= hr size=3D"1"> From: Nguye= n Minh Ly nguyenminhly2209[-]yahoo.com <owner-chemistry.().ccl.net>
= To: "Austin, Amy J -id#4i6= -" <amy_jean_austin.().yahoo.com>
Sent: Thursday, August 23, 2012 7:52 PM
Subject: CCL:G: Graphed by Gaussian
<= br>=0A
Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209(0)yahoo.com]
Dear sir,
I'm Ly, = Viet Nam
I have made a few chemical experiments. So I have a few paramet= ers which need
represented by a graph. Can you tell me how to do this b= y Gaussian ?
Thanks for your helping.



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