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XABOOM: An X-Ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π ∗ Transitions

preprint
submitted on 14.10.2020 and posted on 15.10.2020 by Thomas Fransson, Iulia Emilia Brumboiu, Marta L. Vidal, Patrick Norman, Sonia Coriani, Andreas Dreuw
Presenting a benchmark study on calculating X-ray absorption spectra, named XABOOM (X-ray absorption
benchmark of organic molecules), comparing the performance for considering 1s → π ∗ transitions using ADC, CC, TDDFT, and TP-DFT. Molecular structures and spectroscopic data is provided.

History

Email Address of Submitting Author

thomas.fransson@fysik.su.se

Institution

Heidelberg University

Country

Germany

ORCID For Submitting Author

0000-0002-3770-9780

Declaration of Conflict of Interest

none

Version Notes

Preprint 1.0

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