DFTverkregen

DFTverkregen is a term used in computational chemistry and materials science to describe data, properties, or results obtained from density functional theory (DFT) calculations. The word is a portmanteau of DFT and verkregen, a form of German meaning obtained or acquired. In practice the term is used primarily in German-language or bilingual publications and data repositories to distinguish theoretical, DFT-derived results from experimental measurements or from results obtained by higher-level quantum chemical methods.

A typical set of DFTverkregen data includes optimized molecular geometries, electronic energies and orbital energies, reaction energy profiles, vibrational frequencies, and derived properties such as adsorption energies, band gaps, and enthalpies. The exact numbers depend on the chosen exchange-correlation functional, basis set, pseudopotentials, and convergence criteria. Authors usually report the functional name and computational settings to ensure reproducibility.

Limitations and interpretation: DFT results are approximate; common functionals may not capture dispersion accurately, may under- or over-bind, and band gaps are often underestimated. For transition-metal complexes or strongly correlated systems, DFTverkregen data may require dispersion corrections, beyond-DFT methods, or calibration against reference data. Validation with experimental measurements or higher-level calculations is recommended when precision is essential.

Applications and context: The term appears in workflows for materials screening, catalysis studies, and molecular modeling, where rapid evaluation of large candidate sets is needed. It helps clarify the provenance of data in shared datasets and computational notebooks.