DFT energies with TZP basis of molecules and bond lists
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https://figshare.com/articles/dataset/DFT_energies_with_TZP_basis_of_molecules_and_bond_lists/20694964
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资源简介：
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
创建时间：
2022-09-08
