qchem.tar.gz
收藏Figshare2023-05-12 更新2026-04-08 收录
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https://figshare.com/articles/dataset/qchem_tar_gz/22580311/1
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资源简介：
Q-Chem 5 output files time-dependent density functional theory calculations for 23,619 small organic molecules. Each file corresponds to one molecule calculates the energies and oscillator strengths of the 20 lowest electronic excitations computed using an optimally tuned and screened range-separated hybrid functional.
提供机构：
Carter, Ki-Jana
创建时间：
2023-05-12
