Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br
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DOI: 10.1038/s41597-025-05428-4
Abstract: We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br. All valid… read more here.
Keywords: mechanical dataset; closed shell; quantum mechanical; neutral closed ... See more keywords