China’s National High Energy Physics Science Data Center provides scientific datasets, data resources, and updates on high-energy physics research.
Dataset
Benchmark Energy & Geometry Database
The Benchmark Energy & Geometry Database lets users search datasets and browse benchmark features.
About Benchmark Energy & Geometry Database
The Benchmark Energy & Geometry Database (BEGDB) collects results of highly accurate quantum mechanical (QM) calculations of molecular structures, energies and properties. The data are intended to serve as benchmarks for testing and parameterizing other computational methods.
The site lets users search datasets, browse dataset pages and open detailed method descriptions. Each dataset page lists its reference calculations, the publication it comes from, and dates for when it was published, added and modified. The homepage also links to an advanced search, a how-to-cite page and an FAQ. The homepage excerpt does not state the total number of datasets or describe download options, and pricing is unknown.
Key features
- Benchmark interaction energies for noncovalent complexes, including S66, A24 and X40 datasets
- L7 dataset of seven large complexes stabilized mostly by dispersion interactions
- Water cluster minima containing 2 to 10 water molecules
- X40 energies calculated at multiple points along dissociation curves
- Advanced search across datasets
- Dataset pages with method details, reference citations and publication dates
Best for: Computational chemists and method developers who need reference energies to test or parameterize quantum chemical methods.
Good for
- Reference values are based on high-accuracy quantum chemistry calculations, with the methods described on each dataset page.
- Dataset pages record publication, addition and modification dates, which helps users identify the version they are using.
Watch out for
- Some datasets have been corrected after release, including the S66 interaction energies (2014) and the Water Clusters entry (2014), so users should check update notes.
Benchmark Energy & Geometry Database at a glance
- Official website
- begdb.org
- Category
- Research & Data › Open Data & Datasets
- Type
- Dataset
- Platforms
- Web
- Last checked
- Oct 6, 2026 · Online when checked
- Listed
- Oct 5, 2026
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Benchmark Energy & Geometry Database FAQ
How should I cite the data?
The site has a dedicated How to cite page, linked from the main navigation.
What information is included on a dataset page?
Dataset pages include a description of the calculations, the reference publication, the date published, the date added and modified, and the name of the person who filled the dataset.
What were the recent updates to the database?
The homepage lists the X40 dataset added on 2012-10-23, the A24 dataset added on 2013-07-02, and an S66 update on 2014-02-17 that corrected MP2C interaction energies.
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