Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

[Robert Hanson]

It would be great if someone made one.


On Wed, Aug 24, 2016 at 9:48 AM, J. Bays  wrote:

> Well Wavefunction has such a database, but it is not available to
> non-Spartan users, as far as I know.
>
> J. Philip Bays
> Emeritus Professor of Chemistry
> Saint Mary's College
> Norte Dame, IN
>
> Sent from my iPad
>
> On Aug 24, 2016, at 10:39 AM, Jennifer L. Muzyka <
> jennifer.muz...@centre.edu> wrote:
>
> iSpartan has something like that built into their app rather than
> calculating things on the fly.  I’m not aware of any other database that
> has the information you’re looking for, Bob.
> Jennifer
>
>
>
> Jennifer Muzyka
> H.W. Stodghill Jr. and Adele H. Stodghill Professor of Chemistry
> Centre College
> 600 West Walnut Street
> Danville, KY  40422
>
> jennifer.muz...@centre.edu
> http://web.centre.edu/muzyka
> http://organicers.org
>
> 859-238-5413
> fax 859-236-7925
>
>
>
>
>
>
> On Aug 24, 2016, at 10:34 AM, Robert Hanson  wrote:
>
> I mean a database of common organic compounds, with molecular orbitals.
> Spartan files or Gaussian output -- that sort of thing.
> ​
> 
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-- 
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

[J. Bays]

Well Wavefunction has such a database, but it is not available to
non-Spartan users, as far as I know.

J. Philip Bays
Emeritus Professor of Chemistry
Saint Mary's College
Norte Dame, IN

Sent from my iPad

On Aug 24, 2016, at 10:39 AM, Jennifer L. Muzyka 
wrote:

iSpartan has something like that built into their app rather than
calculating things on the fly.  I’m not aware of any other database that
has the information you’re looking for, Bob.
Jennifer



Jennifer Muzyka
H.W. Stodghill Jr. and Adele H. Stodghill Professor of Chemistry
Centre College
600 West Walnut Street
Danville, KY  40422

jennifer.muz...@centre.edu
http://web.centre.edu/muzyka
http://organicers.org

859-238-5413
fax 859-236-7925






On Aug 24, 2016, at 10:34 AM, Robert Hanson  wrote:

I mean a database of common organic compounds, with molecular orbitals.
Spartan files or Gaussian output -- that sort of thing.
​
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Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

[Dean Johnston]

This is listed on the Wavefunction, Inc. web site (
https://www.wavefun.com/products/databases.html):

Spartan Molecular Database (SMD), a collection of over 150,000 calculated
structures and associated properties of molecules, each obtained from as
many as ten different theoretical models (Hartree-Fock models with 3-21G*,
6-31G* and 6-311+G** basis sets, B3LYP and MP2 models with the 6-31G* and
6-311+G** basis sets, the EDF1 model with the 6-31G* basis set, the G3(MP2)
model and the T1 model)2, as well as a collection of approximately 1,200
small molecules bound to proteins and nucleotides from the PDB. New to the
SMD is the Spartan Infrared Database (SIRD), a collection of approximately
40,000 organic molecules, the infrared spectra of which have been obtained
from the EDF2/6-31G* model2 and which may be searched by matching to an
input (experimental) spectrum.  Current Spartan licenses include access to
a subset of the SMD.  Customers that purchase maintenance are provided with
the full SMD database on DVD ROM.  Licensing and additional information.



Not sure that’s what you’re looking for.

Dean

-
Dean H. Johnston • Professor and Chair • Department of Chemistry
Otterbein University • 1 South Grove St. • Westerville, OH 43081

On August 24, 2016 at 10:40:03 AM, Jennifer L. Muzyka (
jennifer.muz...@centre.edu) wrote:

iSpartan has something like that built into their app rather than
calculating things on the fly.  I’m not aware of any other database that
has the information you’re looking for, Bob.
Jennifer



Jennifer Muzyka
H.W. Stodghill Jr. and Adele H. Stodghill Professor of Chemistry
Centre College
600 West Walnut Street
Danville, KY  40422

jennifer.muz...@centre.edu
http://web.centre.edu/muzyka
http://organicers.org

859-238-5413
fax 859-236-7925






On Aug 24, 2016, at 10:34 AM, Robert Hanson  wrote:

I mean a database of common organic compounds, with molecular orbitals.
Spartan files or Gaussian output -- that sort of thing.
​
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Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

[Jennifer L. Muzyka]

iSpartan has something like that built into their app rather than calculating 
things on the fly.  I’m not aware of any other database that has the 
information you’re looking for, Bob.
Jennifer



Jennifer Muzyka
H.W. Stodghill Jr. and Adele H. Stodghill Professor of Chemistry
Centre College
600 West Walnut Street
Danville, KY  40422

jennifer.muz...@centre.edu
http://web.centre.edu/muzyka
http://organicers.org

859-238-5413
fax 859-236-7925






On Aug 24, 2016, at 10:34 AM, Robert Hanson 
> wrote:

I mean a database of common organic compounds, with molecular orbitals. Spartan 
files or Gaussian output -- that sort of thing.
​
--
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Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

[Robert Hanson]

I mean a database of common organic compounds, with molecular orbitals.
Spartan files or Gaussian output -- that sort of thing.
​
--
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Re: [Jmol-users] Jmol-users Digest, Vol 123, Issue 4

[Jonathan Gutow]

Bob,

Do you mean in the Jmol development files or a more generic system?

The benchmark database at NIST has computational results for some 
molecules using: http://cccbdb.nist.gov/

Or are you interested in the database of basis sets: 
https://bse.pnl.gov/bse/portal

Or something else?

Jonathan

On 8/24/16 4:13 AM, jmol-users-requ...@lists.sourceforge.net wrote:
> Date: Tue, 23 Aug 2016 06:27:43 -0500
> From: Robert Hanson 
> Subject: [Jmol-users] database of Gaussian or other
> To: "jmol-users@lists.sourceforge.net"
>   
> Message-ID:
>