MSR-ACC/TAE25

Microsoft Research - Accurate Chemistry Collection: Total Atomization Energies Description The Microsoft Research Accurate Chemistry Collection (MSR-ACC) provides a collection of accurate coupled cluster labels for training machine learning functionals. 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… See the full description on the dataset page: huggingface.co/datasets/microsoft/msr-acc-tae25.