Optimized geometries.
收藏DataONE2022-03-27 更新2024-06-08 收录
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All geometries have been optimized with B3LYP-D3(BJ)/def2-TZVP in the gas phase using the Gaussian 16 program. All files are in .xyz format. The structures for d-glucose (molecule 8) and camphor (molecule 17) have been re-optimized with B3LYP-D3(BJ)/def2-TZVP using the C-PCM framework. Water and tetrachloromethane were used as solvents. The file solvent_geometries.txt includes the .xyz coordinates of the reoptimized structures.
创建时间：
2023-11-09
