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本数据集包含以下分子：'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'。 本数据集包含在HF/6-31G*理论级别下计算得到的分子几何构型。随后基于上述几何构型，在CCSD/aug-cc-pVTZ理论级别下计算单点电子性质，所涵盖的性质包括：单点能、α+β电子密度、MBIS电荷、MBIS偶极矩、MBIS四极矩、静电势（Electrostatic Potential，ESP）网格，以及对应的静电势计算结果。该数据集的.db格式文件可通过以下程序读取：https://github.com/bismuthadams1/ChargeCraft