Benchmarking Core Excitations
              High level quantum mechanical calculations produce a benchmark dataset of 1s core levels for organic molecules
          
               
  The GW Green's function method has become a popular tool to compute valence excitations for a wide range of substances and materials. In this article, we test the GW method on X-ray photoelectron spectra. We present a benchmark study for 65 molecular 1s excitations. Our absolute and relative GW core-level binding energies agree within 0.3 and 0.2 eV with experiment, respectively. More information can be found in
, D. Golze, L, Keller, and P. Rinke, J. Phys. Chem. Lett. 11, 1840 (2020)
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  Publishing Research Data Alongside Research Articles
Data availability statements are increasingly required by scientific journals. They include information on what data are available, where they can be found, and any applicable access terms 
   
           
           
           
           
           
          