[BlueObelisk-discuss] BODR covalent radii patch (all elements)

[Wibe de Jong]

Hi,

I have updated the covalent radii for all 118 elements following the
definition of one consistent set of radii published Pyykko and Atsumi in
Chem. Eur. J. published in 2009. This addresses all elements for which the
radii were not given (mainly heavy elements), and updates others.

The git pull request can be found at https://github.com/egonw/bodr

Please peer review, comment, and apply.

Thanks,

Bert

[Peter Murray-Rust]

Many thanks,

Post by Wibe de Jong
Hi,
I have updated the covalent radii for all 118 elements following the
definition of one consistent set of radii published Pyykko and Atsumi in
Chem. Eur. J. published in 2009. This addresses all elements for which the
radii were not given (mainly heavy elements), and updates others.
The git pull request can be found at https://github.com/egonw/bodr
Please peer review, comment, and apply.
Thanks,
Bert
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[Saulius Gražulis]

Post by Wibe de Jong
I have updated the covalent radii for all 118 elements following the
definition of one consistent set of radii published Pyykko and Atsumi in
Chem. Eur. J. published in 2009. This addresses all elements for which
the radii were not given (mainly heavy elements), and updates others.
The git pull request can be found at https://github.com/egonw/bodr
Please peer review, comment, and apply.

Thanks for the info!

Great job, we would have a good use for the data at COD. I was not aware
that you have such a valuable collection of facts :)

What I could do, if you wish, is to run an automatic comparison of your
tables with our ones at
svn://www.crystallography.net/cod-tools/trunk/lib/perl5/AtomProperties.pm;
I'm sure your table is more accurate but this could check for typos etc
-- just in case...

Regards,
Saulius

[Peter Murray-Rust]

Just a reminder that everyone is very welcome to post queries on the Blue
Obelisk List. Both Bert and Saulius are worthy holders of Obelisks.

Post by Saulius Gražulis

Post by Wibe de Jong
I have updated the covalent radii for all 118 elements following the
definition of one consistent set of radii published Pyykko and Atsumi in
Chem. Eur. J. published in 2009. This addresses all elements for which
the radii were not given (mainly heavy elements), and updates others.
The git pull request can be found at https://github.com/egonw/bodr
Please peer review, comment, and apply.

Thanks for the info!
Great job, we would have a good use for the data at COD. I was not aware
that you have such a valuable collection of facts :)
What I could do, if you wish, is to run an automatic comparison of your
tables with our ones at
svn://www.crystallography.net/cod-tools/trunk/lib/perl5/AtomProperties.pm;
I'm sure your table is more accurate but this could check for typos etc
-- just in case...
Regards,
Saulius
--
Dr. Saulius GraÅŸulis
Vilnius University Institute of Biotechnology, Graiciuno 8
LT-02241 Vilnius, Lietuva (Lithuania)
fax: [phone] / phone (office): ([phone]
mobile: [phone]
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[Egon Willighagen]

Post by Wibe de Jong
Please peer review, comment, and apply.

Can you check my comment?

https://github.com/wadejong/bodr/commit/c7917225cad829507bdd4c8c2fe7ebd3d795c021#commitcomment-5447272

Thanks,

Egon

[Robert Hanson]

Thank you very much for this update, Bert. I have added it to Jmol as
atom.covalentRadius, and you can, for example, illustrate those in Jmol
14.1.11 using

{*}.radius = {*}.covalentRadius.all

Post by Wibe de Jong
Hi,
I have updated the covalent radii for all 118 elements following the
definition of one consistent set of radii published Pyykko and Atsumi in
Chem. Eur. J. published in 2009. This addresses all elements for which the
radii were not given (mainly heavy elements), and updates others.
The git pull request can be found at https://github.com/egonw/bodr
Please peer review, comment, and apply.
Thanks,
Bert
------------------------------------------------------------------------------
Managing the Performance of Cloud-Based Applications
Take advantage of what the Cloud has to offer - Avoid Common Pitfalls.
Read the Whitepaper.
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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