Subject: Molecular Geometries Databases (Summary)

From: Sergei Tretiak <[email-masked]>
Date: Wed, 29 Jan 1997 12:26:23 -0500 (EST)

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

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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
---

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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 : [email-masked]
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

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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 ([email-masked]), 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 ++++

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Dear Sergei,

I have a pointer to some gaussian results:

	<LI><A HREF="http://herzberg.ca.sandia.gov/cgi-bin/carlbrowser.tcl">
	Carl Melius' Molecular Archive Server (Gaussian)</A>

hope this helps,

-- 
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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                                       *
            *  ........................................  *
	    *  [email-masked]           *
	    *  Phone: (607)255-8432                      *
            **********************************************

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|   			Sergei Tretiak                                  | 
|.......................................................................|
| Department of Chemistry     | Voice: (716) 275-8289                   |
| University of Rochester     | Fax:   (716) 475 -1185                  | 
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