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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?
The text was updated successfully, but these errors were encountered:
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?
The text was updated successfully, but these errors were encountered: