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

Abstract

Presenting a benchmark study on calculating X-ray absorption spectra, named XABOOM (X-ray absorption<br>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.<br>