Pd 1,4-conjugate addition

This ten-structure Pd system independently tests an OPT-only overlay composed with a caller-supplied MM3 base.

Source and membership

• Article: Wahlers et al., J. Org. Chem. 2021, 86, 5660–5667 (Zotero R62E6EGV).
• Derivation: Wahlers, Ph.D. Dissertation, University of Notre Dame, 2021, Chapter 5, 10.7274/k930bv76q4n (Zotero AAZ6I5V3).
• Membership: exactly TS1–TS10, preserving the repository compatibility order.
• Composition: four conceptual source groups represented by six parser-visible OPT blocks plus an external MM3 base.

Current claim

Row	Status	Substantiation
repository-geometry-eigenmatrix-v1, published or QFUERZA start	partial_repository_reproduction	Ten-case and six-block evidence

The source electrostatic, torsion, and equilibrium-tether terms are not reconstructed by this compatibility row.

Run

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