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

Thomas Fransson; Iulia Emilia Brumboiu; Marta L. Vidal; Patrick Norman; Sonia Coriani; Andreas Dreuw

doi:10.26434/chemrxiv.13090124.v1

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

15 October 2020, Version 1

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Abstract

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.

Keywords

excited states

X-ray Absorption spectroscopies

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

Thomas Fransson, Iulia E. Brumboiu, Marta L. Vidal, Patrick Norman, Sonia Coriani, Andreas Dreuw journal article

Journal of Chemical Theory and Computation , Volume 17, Issue 3

Online publication date: Feb 05, 2021

Version History

Jan 18, 2021 Version 2

Oct 15, 2020 Version 1

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Preprint 1.0

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DOI

10.26434/chemrxiv.13090124.v1

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

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Abstract

Keywords

Supplementary materials

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