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 77k accurate total atomization energies (TAE) of small molecules with up to 5 non-hydrogen elements up to argon, excluding only rare-gas atoms. The atomization energies are computed at the CCSD(T)/CBS level with the W1-F12 protocol. All details including the description of the files can be found in the accompanying publication available on Arxiv. As a preview, each JSON file encodes one molecule in the QCSchema:

{
"symbols": list[str],
"geometry": list[float],
"name": str,
"molecular_charge": float,
"molecular_multiplicity": int,
"atomic_numbers": list[int],
"extras": {
"atom-count:all": int,
"atom-count:non-h": int,
"graph:all": list[list[int]],
"graph:non-h": list[list[int]],
"singlet-triplet-gap-s0-t1@*": float,
"tae:frac[(T)]@*": float,
"tae@*": float,
"tae[*]@*": float
}
}