Tools
ORCA: toolset allowing you to compute DFT and MP2
Psi4: quantum chemistry toolkit that supports wave function methods like HF, MP2, CCSD. Primarily used to produce datasets
Gaussian: proprietary quantum chemistry dataset. Known for DFT and semi-empirical methods, heavily used in chemistry papers
Databases
QM9: dataset of 134k small organic molecules describing properties of each, like energy, dipole movement, HOMO/LUMO. Computed using DFT via Gaussian
ANI: NN-learned datasets. ANI-1 is a dataset with 20M conformations of 57k molecules. Computed via DFT, used for ML-based potential energy surfaces