From owner-chemistry@ccl.net Tue Aug 30 02:52:01 2011 From: "Mark Iron mark.a.iron.=-=.weizmann.ac.il" To: CCL Subject: CCL: Scaling factor for fundamental vibrationial frequencies Message-Id: <-45357-110830024711-29145-jlCNHhPLLUBN0I/SaY1DHQ=-=server.ccl.net> X-Original-From: Mark Iron Content-Type: multipart/alternative; boundary=Apple-Mail-12--775315369 Date: Tue, 30 Aug 2011 09:46:57 +0300 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Mark Iron [mark.a.iron:-:weizmann.ac.il] --Apple-Mail-12--775315369 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii In addition to the above lists of scaling factors, Truhlar et al. = recently published a large list of scaling factors for a wide range of = functionals: I. M. Alecu, J. Zheng, Y. Zhao, D. G. Truhlar, "Computational = Thermochemistry: Scale Factor Databases and Scale Factors for = Vibrational Frequencies Obtained from Electronic Model Chemistries," = Journal Of Chemical Theory And Computation (2010) vol. 6 (9) pp. = 2872-2887 (http://dx.doi.org/10.1021/ct100326h). Hope this helps. Mark. ----------------------------------------------------- Dr. Mark Iron, Computational Chemistry Unit, Department of Chemical Research Support, Kimmelman 251, Weizmann Institute of Science, Rehovot, Israel 76100. Tel: +972 8 934 6218 Fax: +972 8 934 4142 e-mail: mark.a.iron%a%weizmann.ac.il web: http://compchem.weizmann.ac.il/ccu/ No trees were killed in the sending of this message. However, a large number of electrons were terribly inconvenienced. On Aug 29, 2011, at 5:53 PM, Cesar Mujica cesarmujica ~~ gmail.com = wrote: > Hi all, >=20 > to my knowledge, the scaling factors depend only on the level of = theory used, e.g., method and basis set, so they are the same for = organic and inorganic compounds. > One of the most comprehensive list I know is available at: = http://cccbdb.nist.gov/vibscalejust.asp, but as far I see, your specific = combination is not listed there. >=20 > Best Regards, >=20 > C. A. Mujica-M. >=20 >=20 >=20 > On Mon, Aug 29, 2011 at 2:13 PM, Fr d ric Gendron = frederic.gendron+*+univ-rennes1.fr wrote: >=20 > Sent to CCL by: "Fr d ric Gendron" = [frederic.gendron]~[univ-rennes1.fr] > Dear all, >=20 > Does anybody know where/whether one can find the scaling factor for = the vibrational frequencies calculated on BP86/TZP level of theory for = organometallic complexes? >=20 > I have already found some scaling factors for this functional but only = for organic molecules (J. Phys. Chem. 1996, 100, 16502). >=20 > Best Regards, > Frderic. >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D- >=20 >=20 >=20 > E-mail to subscribers: CHEMISTRY:-:ccl.net or use:>=20 > E-mail to administrators: CHEMISTRY-REQUEST:-:ccl.net or use>=20>=20>=20> Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20 >=20>=20>=20 >=20 >=20 --Apple-Mail-12--775315369 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii In = addition to the above lists of scaling factors, Truhlar et al. recently = published a large list of scaling factors for a wide range of = functionals:

I. M. Alecu, J. Zheng, Y. Zhao, D. G. = Truhlar, "Computational Thermochemistry: Scale Factor Databases and = Scale Factors for Vibrational Frequencies Obtained from Electronic Model = Chemistries," Journal Of Chemical Theory And Computation (2010) vol. 6 = (9) pp. 2872-2887 (http://dx.doi.org/10.1021/ct1= 00326h).

Hope this = helps.

Mark.
Tel: = +972 8 934 6218
Fax: +972 8 934 4142

e-mail: mark.a.iron%a%weizmann.ac.il<= /div>

No = trees were killed in the sending of this message.
However, a = large number of electrons were terribly inconvenienced.




On Aug 29, 2011, at 5:53 PM, Cesar Mujica cesarmujica ~~ = gmail.com wrote:

Hi = all,

to my knowledge, the scaling factors depend only = on the level of theory used, e.g., method and basis set, so they are the = same for organic and inorganic compounds.
One of the most = comprehensive list I know is available at: http://cccbdb.nist.gov/vi= bscalejust.asp, but as far I see, your specific combination is not = listed there.

Best Regards,

C. A. = Mujica-M.



On Mon, Aug 29, 2011 at 2:13 PM, Fr d ric Gendron = frederic.gendron+*+univ-rennes1.fr= <owner-chemistry:-:ccl.net>= ; wrote:

Sent to CCL by: "Fr  d  ric  Gendron" = [frederic.gendron]~[univ-rennes1.fr]
Dear all,

Does anybody know where/whether one can find the scaling factor for the = vibrational frequencies calculated on BP86/TZP level of theory for = organometallic complexes?

I have already found some scaling factors for this functional but only = for organic molecules (J. Phys. Chem. 1996, 100, 16502).

Best Regards,
Frderic.



-=3D This is automatically added to each message by the mailing script = =3D-



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= --Apple-Mail-12--775315369-- From owner-chemistry@ccl.net Tue Aug 30 08:52:00 2011 From: "Kevin Theisen kevin-$-ichemlabs.com" To: CCL Subject: CCL: Introducing the ChemDoodle chemical drawing software suite Message-Id: <-45358-110830081452-14156-cg0oOfyBIXnAFaMkwAzoQA*server.ccl.net> X-Original-From: "Kevin Theisen" Date: Tue, 30 Aug 2011 08:14:48 -0400 Sent to CCL by: "Kevin Theisen" [kevin*ichemlabs.com] ChemDoodle is a suite of chemical publishing software for desktop, web and mobile devices. ChemDoodle 4 was just released last week, and is a popular desktop application for creating chemical graphics and figures. It is used by thousands of institutions in over 50 countries. ChemDoodle desktop - Desktop software for Windows, Mac OS X, and Linux for drawing chemical graphics and creating figures for publication. Compatible with your favorite word processors. http://www.chemdoodle.com ChemDoodle Web Components - Open source HTML5 chemistry components for building powerful scientific websites. http://web.chemdoodle.com ChemDoodle Mobile - Free mobile app and companion to ChemDoodle desktop for iPhone and Android. http://mobile.chemdoodle.com Thank you for your time. Sincerely, Kevin Theisen President, iChemLabs kevin/a\ichemlabs.com http://www.ichemlabs.com iChemLabs LLC. 200 Centennial Ave., Suite 200 Piscataway, NJ 08854