Molecular databases, datasets, repositories and dataset repositories that contain QC data. The table is divided into six categories, describing the type of data resource (database, dataset, repository, dataset repository) and the chemical space covered (organic, organic and inorganic, transition metal complexes). An ‘-sp’ in the ‘Method’ column denotes single-point calculations, often preceded by a geometry relaxation using a less computationally intensive method, such as xTB. Computational methods mentioned: semi-empirical (xTB and PM6/PM7), Hartree–Fock, DFT, TD-DFT, Gaussian-4 theory using second-order Møller–Plesset perturbation theory (G4MP2), complete active space self-consistent field (CASSCF), and coupled-cluster (CC).

Name	Size	Method	Source	Content
Organic molecular databases
CEPDB101,102	2.3M	DFT	Enumerated	Organic compounds for photovoltaics
Materials Project8–11	1.0M	DFT	ICSD & others	153k bulk materials (main data), and 222k organic molecules, 4k battery materials, 25k battery electrolytes, 20k MOFs, 560k catalyst surfaces, 41k synthesis recipes
OCELOT103,104	56k	DFT	CSD, community	Crystalline organic semiconductors
Organic + inorganic molecular datasets
PubChemQC21,99,100	86M	PM6 + DFT-sp	PubChem	Organic and organometallic molecules containing first-row transition metals
SPICE105	1.1M	DFT	Literature, PubChem, DES370K	Conformations of small molecules, dimers, dipeptide, and solvated amino acids
DES370K106	370K	DFT + CC-sp	Literature	370k data points of dimer interactions of 392 mostly organic molecules
Alexandria library107	2.7k	DFT	PubChem, ChemSpider	Mostly organic molecules
CCCBDB108	2.2k	DFT	Literature	Gas-phase atoms and small molecules
QuestDB109,110	>500	CC & others	Literature	Vertical excitation energies for small- and medium-sized molecules
Organic molecular datasets
GEOM111	37M	xTB	AICures, QM9	37M conformers of 450k organic molecules
Transition1x112	10M	DFT-sp	Grambow et al.113	Molecular configurations along the potential energy surface of 11 961 reactions
ANI-1x114	5.0M	DFT	GDB11, ChEMBL, generated	Small molecules
QM7-X115	4.2M	DFT	QM7	Equilibrium and non-equilibrium structures of small organic molecules
QMugs116	2.0M	xTB + DFT-sp	ChEMBL	2M conformers of 665K biologically relevant organic molecules
WS22 117	1.2M	DFT	Literature	1.2M data points of equilibrium and non-equilibrium geometries of 10 species
VQ24 118	836k	DFT & xTB	Generated	Enumerated molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br
Frag20 119	566k	DFT	ZINC, PubChem	Small organic molecules from ZINC and PubChem
ANI-1ccx114	500k	DFT + CC-sp	ANI-1x	Subset of ANI-1x recomputed with CC-sp
John et al.120	240k	DFT	PubChem	Open- and closed-shell small organic molecules
QM-symex121,122	173k	DFT & TD-DFT	Generated	Includes point group and excited states of small molecules
QM9 123	134k	DFT	GDB-17	Small organic molecules with up to 9 heavy atoms
Kim et al.124	134k	G4MP2	QM9	Refinement of QM9
Narayanan et al.125	133k	G4MP2	QM9	Refinement of QM9
FORMED126	117k	xTB, DFT-sp & TD-DFT	CSD	Organic molecules from the CSD
OE62 127	62k	DFT	CSD	Organic molecules from the CSD
MQMspin128	13k	DFT & CASSCF	QM9	Small organic carbene molecules
HOPV15 129	6.0k	DFT	Literature	6k conformers of 353 p-type molecules for organic photovoltaics + exp. data
VERDE Materials DB130,131	1.8k	DFT	Generated	Light-responsive π-conjugated organic molecules
HAB79 132	921	DFT & CASSCF	Literature	Benchmark dataset for DFT
Transition metal complex (TMC) datasets
tmQM133	80k	xTB + DFT-sp	CSD	Monometallic TMCs
tmQMg134	60k	DFT	tmQM	Subset of tmQM with full DFT and graphs from natural bond orders
SC1MC-2022 135	7.0k	Hartree–Fock	Generated	TMCs assembled from ligands
OHLDB136	1.4k	DFT	Enumerated	Homoleptic TMCs
divTMC137	855	DFT	CSD	Octahedral TMCs assembled from monodentate ligands
16OSTM10 138	160	DFT	CSD	Open-shell TMCs for conformer benchmark
ROST61 139	61	CC	Literature	Open-shell TMCs for DFT functional benchmark
MOR41 140	41	CC	Literature	Closed-shell TMCs for DFT functional benchmark
Organic + inorganic molecular repositories
NOMAD66–69	12M	DFT & others	Submissions, MP, OQMD, AFLOW, and others	9M bulks, 75k surfaces; 5k 2D, 33k 1D materials, 2.8M organic and inorganic molecules
ioChem-BD36,37	356k	DFT mixed	Submissions	38k materials and 318k molecules, chemically diverse
Organic + inorganic molecular dataset repositories
QCarchive141,142	47 sets	Mixed	Mixed	Datasets from publications