CCSD Dataset Used for Benchmarking Different DFT Methods For Electronic Properties

The dataset contains the following molecules:'CC(C)F', '[O-]c1ccsn1', 'Clc1cccnc1', 'Brc1cc[nH]c1', 'COCC(F)(F)F', 'CCOB(O)O', 'O=C1CCCN1', 'Fc1ccccc1', 'CC(=O)O', 'COC', 'CCO', 'CC(C)=O', 'CC(=O)[O-]', 'Clc1ccccc1', 'c1c[nH+]c[nH]1', 'C1CCNC1', 'CC', 'CCSC', 'CCS'. It contains: geometries calculated at the HF/6-31G* level of theory. These geometries then have singlepoint electronic properties calculated at the CCSD/aug-ccpVTZ level of theory, these porties include: single point energy, alpha + beta density, MBIS charges, MBIS dipoles, MBIS quadrupoles, an ESP grid, and corresponding ESP calculated. The .db file can be read with the following program https://github.com/bismuthadams1/ChargeCraft