Data for: Machine Learning Predicts Accurate Parameters of the Simplified Tamm-Dancoff Approximation Method for Excited-State Calculations
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资源简介：
fit_set_structures.zip: containing xyz files of fit set. id_smiles_axs_axt.csv: containing mol id, SMILES, optimized ax for singlet, optimized ax for triplet.
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Zenodo创建时间：
2025-12-01
