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.
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.
Supplementary materials
Title
xaboom SI
Description
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