Ferrocene ground-state force field

The canonical Ferrocene profile is Wahlers Chapter 4: seven ground-state training structures plus four scans. TS1–TS7 are archive labels, not transition-state semantics.

Source and membership

• Article: Wahlers et al., J. Org. Chem. 2022, 87, 12334–12341 (Zotero SXWNJTQ2).
• Derivation: Wahlers, Ph.D. Dissertation, University of Notre Dame, 2021, Chapter 4, 10.7274/k930bv76q4n (Zotero AAZ6I5V3).
• Training structures: exactly seven Gaussian logs, TS1–TS7, all ground_state.
• Additional fitting data: four numerical scans described by the source but absent from the recovered archive.
• Composition: four OPT blocks over a caller-supplied MM3 base.

Current claims

Row	Status	Substantiation
wahlers-ferrocene-seven-structure-v1, published start	partial_repository_reproduction	Seven-case ground-state evidence
Full scan reoptimization	blocked_historical_record	Four absent numerical scans
QFUERZA start	blocked_historical_record	Unproven D1 dummy topology/frozen partition

The provisionable row explicitly excludes Fe from nonbonded pairs because the source OPT file has no Fe vdW row. It does not invent D1 dummy topology.

Run

python examples/publication/ferrocene/run.py \
  --supporting-info /path/to/publication-data \
  --mm3-base /path/to/mm3_base.fld \
  --output-root /path/to/output \
  --bounded-ci

The script permits only the published start and reports both scan and QFUERZA blockers in its JSON output.