Research Data for "Determination of Structures and Binding Energies of Europium Complexes

Research data for the paper "Determination of Structures and Binding Energies of Europium Complexes Bound to Biologically Relevant Anions" by Felix Plasser, uploaded to figshare in April 2026. The 188.8 MB archive contains computational chemistry files organized into three main sections. It includes coordinate, input, and output files from optimization jobs performed using ORCA, QChem, and xTB software for various europium complexes.

Use Cases

• Benchmarking different computational methods (e.g., r2SCAN-3c, D4-B3LYP, ωB97M-V) based on the multiple calculation folders provided.
• Analyzing conformer energies and structures for europium complexes based on the CREST output files.
• Studying host-guest interactions with anions like ADP and AMP based on the dedicated 'host-guest' folder structure.

Strengths

• Data is organized into clear, hierarchical folders corresponding to specific results sections and computational methods.
• Includes crystal structure coordinate files for reference, as stated in the description.
• Provides raw input and output files from three major computational chemistry software packages (ORCA, QChem, xTB).

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for statistical analysis.
• The description focuses on file organization; specific data formats and content details require manual inspection.

Provenance

Source

Felix Plasser via figshare.

Collection Method

Computational chemistry calculations (density functional theory, semi-empirical methods) performed using ORCA, QChem, and xTB software.

Time Range

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Freshness

Last updated 2026-04-20 07:20:20; freshness should be verified.

Geography

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