Table 2 Counts of unique stoichiometries, graphs (constitutional isomers), and geometries (constitutional isomers and conformers) in VQM24, binned by heavy-atom count.

From: 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

Heavy atoms (N)

Stoichiometries

Graphs

Geometries

1

9

9

9

2

69

69

81

3

367

766

1,287

4

1,321

10,992

29,581

5

3,793

246,406

753,917

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