A Collection of Chemistry DataBases

Reliable, freely available computational-chemistry benchmark databases for the evaluation and parametrization of electronic-structure methods. Pick a database to see its subsets, then a subset to inspect its reactions and reference energies, explore every molecule in 3D, and download the data.

Looking for a smaller set? ASCDB distills GMTKN55, MGCDB84 and Minnesota 2015B into 200 statistically representative data points.