Amir Karton

The Open-Shell Organic Systems Database: Diverse CCSD(T)/CBS Reaction Energies for Assessing Density Functional Theory and Machine Learning Methods

Abstract We present the Open-Shell Organic Systems (OSOS) database, a diverse benchmark set comprising 9934 atomization, isomerization, and H-abstraction energies computed at the CCSD(T)/CBS limit via W1-F12 theory. Historically, large-scale data sets (e.g., QM9 and ANI-1x) have...