ArticleMolecules (Basel, Switzerland)2026
Internal Benchmarking of Semi-Empirical Methods: Bromine-Containing Crystals as a Sensitive Test Case.
Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Selecting appropriate computational methods for organic crystals becomes particularly challenging for systems containing heavy halogens like bromine, whose complex electronic structures and diverse non-covalent interactions challenge approximate methods. Here we benchmark periodic DFT (PBE-D3BJ), CrystalExplorer (CE17/CE21), DFTB3-D3BJ, and PM7 against experimental stability data for 14 chlorine- and bromine-containing polymorphs across six CSD families. Chlorine systems show method-consistent performance, but bromine introduces large lattice energy variations (>10 kJ/mol) and, in several cases, qualitatively wrong stability rankings. Crucially, low mean absolute errors do not ensure correct thermodynamic ordering, and no semi-empirical method proves universally reliable for bromine. Only PBE-D3BJ achieves perfect experimental agreement. These results position bromine-containing crystals as exceptionally sensitive benchmarks and emphasize internal validation against experiment or reference DFT as essential before large-scale studies-particularly timely as machine-learning potentials emerge.
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