From her10531@argon.chem-tu-berlin.de Wed Jan 29 11:19:38 1997 Received: from mail.zrz.TU-Berlin.DE for her10531@argon.chem-tu-berlin.de by www.ccl.net (8.8.3/950822.1) id KAA10889; Wed, 29 Jan 1997 10:43:12 -0500 (EST) Received: from argon.chem.tu-berlin.de by mail.zrz.TU-Berlin.DE with SMTP (PP); Wed, 29 Jan 1997 16:42:57 +0100 Received: from lepton.chem.TU-Berlin.DE by argon.chem.tu-berlin.de (AIX 3.2/UCB 5.64/ZRZ-AIX) id AA40289; Wed, 29 Jan 1997 16:42:36 +0100 Message-Id: <9701291542.AA40289@argon.chem.tu-berlin.de> Date: Wed, 29 Jan 1997 16:43:54 +0100 To: CHEMISTRY@www.ccl.net From: "R." Hertwig Subject: dispersion interactions Mime-Version: 1.0 Content-Type: text/plain Content-Transfer-Encoding: 7bit X-Mailer: Becky! ver 1.12 Dear Colleages, I am looking for information on dispersion interactions. Can anyone give me a hint on where to start reading? (Articles, reviews, monographs, etc) Thanks, Roland. -- ____________________________________________________________________________ Roland Hertwig Institut fuer Organische Chemie, Sekr.C3 Technische Universitaet Berlin Strasse des 17.Juni 135, D-10623 Berlin Fon: +49 30 314 23106, Fax: +49 30 31421102 e-mail: hert0531@argon.chem.TU-Berlin.DE CoolTalk: hert0531@lepton.chem.TU-Berlin.DE ____________________________________________________________________________ From serg@markov.chem.rochester.edu Wed Jan 29 13:19:42 1997 Received: from galileo.cc.rochester.edu for serg@markov.chem.rochester.edu by www.ccl.net (8.8.3/950822.1) id MAA14260; Wed, 29 Jan 1997 12:26:30 -0500 (EST) Received: from markov.chem.rochester.edu (markov.chem.rochester.edu [128.151.176.16]) by galileo.cc.rochester.edu (8.8.5/8.6.4) with SMTP id MAA19525 for <@galileo.cc.rochester.edu:CHEMISTRY@www.ccl.net>; Wed, 29 Jan 1997 12:26:27 -0500 (EST) Received: by markov.chem.rochester.edu (920330.SGI/920502.SGI.AUTO) for @galileo.cc.rochester.edu:CHEMISTRY@www.ccl.net id AA27532; Wed, 29 Jan 97 12:26:25 -0500 Date: Wed, 29 Jan 1997 12:26:23 -0500 (EST) From: Sergei Tretiak To: CHEMISTRY@www.ccl.net Subject: Molecular Geometries Databases (Summary) Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL members, A while ago I posted a question about Molecular Geometries Databases. The following is a summary of responses that I received. Many thanks to all persons who gave this information. Sincerely, Sergei %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% There are the SHARC archives which contain structures and NMR shieldings calculated with various methods. Currently there are several thousand entries. The problem: Most detailed results are not publicily available - in 70% of the cases you can just verify whether somebody did some structure with a specific method or not, not access the coordinates etc. But maybe you can negotiate access to the coordinates or shielding tensors with the depositor... See http://schiele.organik.uni-erlangen.de/sharc/ -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-6579 Fax (+49)-(0)9131-85-6566 --- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Dear Sergei, Do you know of the Quantum Chemistry Literature Data Base, or QCLDB ? It covers the literature from 1978 till now. There is a printed version (updates appear as a special issue of THEOCHEM), but I'm sure you want the online version. For more information, you should contact Japan Association for International Chemical Information (JAICI) Nakai Building 6-25-4 Honkomagome Bunkyo-ku Tokyo 113 Japan Tel +81 3 5978 3622 Fax +81 3 5978 3600 (This is the address I found in the THEOCHEM issue of this year) Regards, Gert <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Gert Everaert, Dept of Chemistry, RUCA Tel : +32 3 218.03.63 Groenenborgerlaan 171 Fax : +32 3 218.02.33 B 2020 Antwerp, Belgium Email : gever@ruca.ua.ac.be <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Have a look at the Landolt & Boernstein series, which has both books about experimental molecular geometries and calculated structures. Hope this helps, Alain -- Alain Kessi (alain.kessi@psi.ch), at Paul Scherrer Institut, Zurich ++++ stop the execution of Mumia Abu-Jamal ++++ ++++ if you agree copy these 3 sentences in your own sig ++++ ++++ see: http://www.xs4all.nl/~tank/spg-l/sigaction.htm ++++ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Dear Sergei, I have a pointer to some gaussian results:
  • Carl Melius' Molecular Archive Server (Gaussian) hope this helps, -- --------------------------------------------------------------------- Frank Herrmann, Computer Scientist, PhD Student Institute of Parallel and Distributed High-Performance Systems (IPVR) University of Stuttgart Breitwiesenstrasse 20-22 D-70565 Stuttgart (Germany) Tel: (49) 711-7816-358, FAX: (49) 711-7816-250 email: Frank.Herrmann@informatik.uni-stuttgart.de http://www.informatik.uni-stuttgart.de/ipvr/bv/personen/herrmann.html %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Sergei, there is an ab-initio 'quantum chemical database compiled in Japan, which contains information about calculations performed usually on small molecules. I do not know whether you would have to purchase this database. On the experimental side of things, the Cambridge Structural Database contains the crystal structures of all the organic molecules solved to date. It is based in England and you would have to purchase this database. Good luck Carlos ********************************************** * Dr. Carlos H. Faerman * * Biochemistry, Molecular and Cell Biology * * Cornell University * * 221 Biotechnology Building * * Ithaca, NY 14853 * * USA * * ........................................ * * carlos@penelope.bio.cornell.edu * * Phone: (607)255-8432 * ********************************************** %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% .-----------------------------------------------------------------------. | Sergei Tretiak | |.......................................................................| | Department of Chemistry | Voice: (716) 275-8289 | | University of Rochester | Fax: (716) 475 -1185 | | Rochester, NY 14627 | E-mail: serg@markov.chem.rochester.edu | |_______________________________________________________________________|