Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space

Of the empirical ground truth) are essential for advancing computational chemistry methods. However, existing datasets that reach this level of accuracy remain limited in size or scope. This hinders the development of data-driven methods with predictive accuracy across the broad chemical space of closed-shell, neutral molecules. Here we present Microsoft Research Accurate Chemistry Collection (MSR-ACC) and its first release, MSR-ACC/TAE25, comprising 73,040 total atomization energies at the CCSD(T)/CBS level obtained with the W1-F12 thermochemical protocol. The dataset is constructed to exhaustively cover the chemical space of closed-shell, charge-neutral, covalently bound equilibrium molecular structures…

• UC
  Université Catholique de Louvain
• ÉP
  École Polytechnique Fédérale de Lausanne