Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

New source of the van der Waals radii #8

Open
vaitkus opened this issue Oct 5, 2016 · 1 comment
Open

New source of the van der Waals radii #8

vaitkus opened this issue Oct 5, 2016 · 1 comment

Comments

@vaitkus
Copy link
Contributor

vaitkus commented Oct 5, 2016

Currently, the Van der Waals radii values are taken from the publications of A. Bondi and S. S. Batsanov, however, a more complete source exists (S. Alvarez, 2013, "A cartography of the van der Waals territories", doi: 10.1039/c3dt50599e). Some values do differ from the ones presented in the works of Bondi and Batsanov, but overall it seems to present a more complete set. I already have the values tabulated for my own purposes and could easily add them to the xml if needed (in my own fork). Alternatively I could just provide You with the values in the preferred form (separate xml file?). Would that be of use?

@merkys
Copy link

merkys commented Oct 6, 2016

There is a typo in DOI, the correct one is 10.1039/c3dt50599e.

@vaitkus vaitkus changed the title New source fo the Van der Waals radii New source of the van der Waals radii Sep 24, 2021
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants