Skip to content

van der Waals radius

The van der Waals quantity intentionally includes several target sets with different scientific backgrounds. This lets users choose between a classic historical compilation, structural contact-derived sets, and compatibility-only legacy tables.

Bondi van der Waals radii (bondi1964)

A classic historical reference set compiled from mixed experimental sources.

  • What it is: the traditional Bondi vdW table used throughout chemistry.
  • Coverage: limited, especially for transition metals and heavier elements.
  • Why you might use it: historical consistency or comparison with older literature and software defaults.

Rowland & Taylor nonbonded-contact radii (rowland_taylor1996)

A small but influential structural set derived from organic-crystal nonbonded contacts.

  • What it is: a condensed-phase structural vdW set focused on common organic elements.
  • Coverage: intentionally narrow.
  • Why you might use it: organic-crystal contact analysis and comparisons to classic contact-distance literature.

Alvarez van der Waals radii (alvarez2013)

This is the main van der Waals target set in the current release line.

  • What it is: a broad structural vdW set derived from statistical analysis of many interatomic distances in the Cambridge Structural Database.
  • Coverage: broad, but still incomplete for some elements.
  • Why you might use it: it is a strong default for general condensed-phase geometry and contact work.
  • How atomref uses it: direct target set for vdW lookup, with missing values restored from support data when requested by policy.

Chernyshov line-of-sight vdW radii (chernyshov2020)

A reduced element-wise view of a more atom-type-aware structural analysis.

  • What it is: vdW radii inferred from line-of-sight contact classification.
  • Coverage: focused on elements common in molecular crystals.
  • Why you might use it: you want a contact-derived set informed by the LoS idea while still using a simple element-wise API.

Legacy CSD van der Waals radii (csd_legacy_vdw)

A compatibility-oriented table used historically in CSD tools.

  • What it is: an older practical vdW table with placeholder conventions.
  • Coverage: broad practical coverage, but not a modern scientific target set.
  • How atomref uses it: support-only data for legacy compatibility and future migration work.