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
Abstract
calculations is investigated, showing that reasonably accurate results are obtained with the use of 6-311++G**. We name this benchmark suite as XABOOM (X-ray absorption benchmark of organic molecules) and provide molecular structures and ground-state self-consistent field energies and spectroscopic data. We believe that it provides a good assessment of electronic structure theory methods for calculating X-ray absorption spectra and will become useful for future developments in this field.
Topics & Concepts
NitrogenBenchmark (surveying)Organic moleculesOxygenCarbon fibersMoleculeAbsorption (acoustics)Materials scienceMolecular oxygenChemical physicsNanotechnologyChemistryEnvironmental chemistryAnalytical Chemistry (journal)Organic chemistryGeographyComposite numberGeodesyComposite materialAdvanced Chemical Physics StudiesChemical Thermodynamics and Molecular StructureCatalysis and Oxidation Reactions