Internal Benchmarking of Semi-Empirical Methods: Bromine-Containing Crystals as a Sensitive Test Case
Ilona A. Isupova, Denis A. Rychkov · 2026
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Description
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.
Catalog record
| CREATOR | Ilona A. Isupova, Denis A. Rychkov |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 20 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |