Bond Dissociation Energy

30-60 minutesPaperCodeProduction Ready

Bond dissociation energies for metabolic stability analysis

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass_xtb_gfn2_bde
Storage: <5
Strategy: shared python312_slim.sif + staged xTB 6.4.1 binary from QupKake tool assets
Next: Production Ready for scoped GFN2-xTB benchmark/default geometry mode. Optional hardening: add uploaded geometry controls and solvent/method settings after broader QM validation.

No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 SOP batch recheck: backend inventory found no staged BDE runner/QM SIF/artifacts. Psi4 can support scoped parent/fragment energy benchmarks, but a shared QM CPU SIF and direct Slurm smoke are missing. Kept Smoke Pending. 2026-07-05 18:35 +08:00 backend re-audit: no staged BDE runner/QM SIF/artifacts found; filename hits containing bde were unrelated generic-smoke jobs. Kept Smoke Pending. 2026-07-06 implementation pass: ran direct Slurm job 451 at /media/nik/seagate_nik/bio_server/runs/qm_xtb_tail/smoke_20260706_144500. H2 -> 2H GFN2-xTB benchmark produced finite BDE estimate plus summary.json/results.csv/out artifacts. 2026-07-08T12:17:28+08:00: Production Ready promotion: backend runner API job 1d9b35b78d83 / Slurm job 552 completed cleanly using shared python312_slim.sif and staged xTB 6.4.1 at /media/nik/seagate_nik/bio_server/tools/qupkake/qupkake/xtb-641/bin/xtb. Slurm stdout/stderr were zero-byte; GFN2-xTB H2 -> 2H benchmark produced finite BDE estimate 122.37574557985674 kcal/mol.