A Small(er) Chemistry Database
A statistically significant database for the evaluation and parametrization of electronic-structure methods, built from the three largest computational-chemistry databases (GMTKN55, MGCDB84 and Minnesota 2015B). Pick a group to inspect its reactions and reference energies, explore every molecule in 3D, and download the data.
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The full database
All 200 data points (350 geometries) of the 16 groups together. Download the reference energies and geometries, or see how exchange-correlation functionals perform on the whole database.