Dataset for the article double excitations in molecules
<p><br></p><p dir="ltr">This dataset accompanies the paper: </p><p dir="ltr">**"Double excitations in molecules"** </p><p dir="ltr">Available on arXiv: https://doi.org/10.48550/arXiv.2508.1626 </p><p>...
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2025
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| Summary: | <p><br></p><p dir="ltr">This dataset accompanies the paper: </p><p dir="ltr">**"Double excitations in molecules"** </p><p dir="ltr">Available on arXiv: https://doi.org/10.48550/arXiv.2508.1626 </p><p><br></p><p>---</p><p><br></p><p dir="ltr">## Contents</p><p><br></p><p dir="ltr">1. **Molecular geometries** </p><p dir="ltr"> - Cartesian coordinates of all molecules in **Thiel’s set** are provided as `.xyz` files, named as: </p><p dir="ltr"> molecule_name.xyz </p><p dir="ltr"> - The geometries of the **tetracene dimer** and **pentacene dimer** are included separately as: </p><p dir="ltr"> tetracene_dimer.xyz </p><p dir="ltr"> pentacene_dimer.xyz </p><p><br></p><p dir="ltr">2. **Excitation energy data** </p><p dir="ltr"> - The following results for Thiel’s set are provided in Excel format: </p><p dir="ltr"> - Best Theoretical Estimate (BTE) </p><p dir="ltr"> - GW-BSE </p><p dir="ltr"> - GW-BSE (TDA) </p><p dir="ltr"> - scrCISD </p><p dir="ltr"> - scrCIS(D) </p><p dir="ltr"> - This file is named: </p><p dir="ltr"> Double_excitations_in_molecules_table.xlsx </p><p><br></p><p>---</p><p><br></p><p dir="ltr">## Notes</p><p><br></p><p dir="ltr">- All molecular geometries are given in **Ångström** units. </p><p dir="ltr">- Energies in the Excel file are reported in **eV**. </p> |
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