MSR-ACC/TAE25: 77k Coupled Cluster Atomization Energies for Broad Chemical Space

Microsoft Research Accurate Chemistry Collection (MSR-ACC) presents MSR-ACC/TAE25, a dataset of 76,879 accurate total atomization energies (TAE) of small molecules with up to 5 non-hydrogen elements up to argon, excluding rare-gas atoms. The atomization energies are computed at the CCSD(T)/CBS level with the W1-F12 thermochemical protocol to provide sub-chemical accuracy within ±1 kcal/mol. The dataset exhaustively covers chemical space by enumerating and sampling chemical graphs, avoiding bias towards particular molecular subspaces.