Dataset for the article double excitations in molecules
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https://figshare.com/articles/dataset/Dataset_for_the_article_double_excitations_in_molecules/30039991/1
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资源简介：
<br>This dataset accompanies the paper: **"Double excitations in molecules"** Available on arXiv: https://doi.org/10.48550/arXiv.2508.1626 <br>---<br>## Contents<br>1. **Molecular geometries** - Cartesian coordinates of all molecules in **Thiel’s set** are provided as `.xyz` files, named as: molecule_name.xyz - The geometries of the **tetracene dimer** and **pentacene dimer** are included separately as: tetracene_dimer.xyz pentacene_dimer.xyz <br>2. **Excitation energy data** - The following results for Thiel’s set are provided in Excel format: - Best Theoretical Estimate (BTE) - GW-BSE - GW-BSE (TDA) - scrCISD - scrCIS(D) - This file is named: Double_excitations_in_molecules_table.xlsx <br>---<br>## Notes<br>- All molecular geometries are given in **Ångström** units. - Energies in the Excel file are reported in **eV**.
提供机构：
Venkatareddy, Namana; Jain, Manish; Ghosh, Victor; Krishnamurthy, H. R.
创建时间：
2025-09-03
