DFT-VDW-Range: Van der Waals Interaction Data for Density Functional Theory

Resources from an author's version of a peer-reviewed paper accepted for publication in the Journal of Chemical Theory and Computation. The work is associated with Jan Hermann and focuses on van der Waals interactions within density functional theory. The final edited version is available via the DOI acs.jctc.7b01172.

Use Cases

• Benchmarking density functional theory methods based on van der Waals interaction data.
• Parameterizing or validating new van der Waals correction schemes for quantum chemistry calculations.
• Training machine learning potentials for molecular systems based on reference quantum chemical data.

Strengths

• Associated with a peer-reviewed publication in the Journal of Chemical Theory and Computation.
• The author's version provides access to the original submitted resources.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Jan Hermann

Collection Method

Likely generated from computational chemistry simulations.