DFT energies with TZP basis of molecules and bond lists

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: 10.11583/DTU.c.6185986本数据集收录了各分子的化学键类型及其数量信息，并附带了基于TZP基组的SCF后能量值。该数据项隶属于MultiXC-QM9数据集，其DOI为10.11583/DTU.c.6185986。