All structures for electronic coupling for TEMPO
收藏NIAID Data Ecosystem2026-05-02 收录
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资源简介：
'all_263_structures' folder contains all 263 structures' xyz files. 'results_all_coup_casscf_ma_tzvp.csv' contains names of all the structures with correct active space obtained using CASSCF-GMH1. 'results_all_coup_casscf_ma_svp.csv' contains names of all the structures with correct active space obtained using CASSCF-GMH2. 'tddft_basis_coupling.csv' contains names of the five randomly selected structures.
创建时间：
2024-10-31
