[us-commits] [ehb54/ultrascan3] f00f0b: Set MO+3 radius to 0.69, completing the Mo series

[emre brookes]

  Branch: refs/heads/ehb54-issue-976
  Home:   https://github.com/ehb54/ultrascan3
  Commit: f00f0bfd2facda5de8de10142e040f2c8b2db1e9
      https://github.com/ehb54/ultrascan3/commit/f00f0bfd2facda5de8de10142e040f2c8b2db1e9
  Author: ehb54 <brookes at uthscsa.edu>
  Date:   2026-07-20 (Mon, 20 Jul 2026)

  Changed paths:
    M us_somo/etc/somo.atom.new
    M us_somo/etc/somo.hybrid.new

  Log Message:
  -----------
  Set MO+3 radius to 0.69, completing the Mo series

Mattia changed the Mo(III) radius from 0.83 to 0.69 A in both somo.atom and
somo.hybrid when adding the MO+5 and MO+6 entries, and has confirmed 0.69 is
the value to use.

This makes the three Mo radii one consistently sourced set: 0.69 (+3), 0.61
(+5) and 0.73 (+6) are Shannon effective ionic radii, six-coordinate for
Mo(III) and Mo(V) and seven-coordinate for Mo(VI). The previous 0.83
corresponds to no standard Mo radius; it entered in 623ce9cc (2020) with the
multi-pKa support files, with no stated source.

Note for anyone reading the table later: the radius rises from +3 to +6
rather than falling, because the Mo(VI) value is seven-coordinate while the
other two are six-coordinate. That is intentional, not a transcription error.

Unlike the rest of this branch this change is not additive. It alters bead
radii, and hence hydrodynamic results, for existing structures containing
Mo(III).

Co-Authored-By: Claude Fable 5 <noreply at anthropic.com>



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