This dataset contains the bond types and numbers of each bond of each molecule. It also contains the post-SCF energies with TZP basis sets. This item is part of the collection MultiXC-QM9 with DOI:
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new a
