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

18 January 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

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
coupled cluster
TP-DFT
ADC
TDDF

Supplementary materials

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Description
Actions
Title
xaboom SI
Description
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