ArticleJournal of chemical theory and computation2021
XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
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- Overview of Developments in the MRCC Program System.The journal of physical chemistry. A · 2025Article
- Highly Accurate and Robust Constraint-Based Orbital-Optimized Core Excitations.The journal of physical chemistry. A · 2024Article
- Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group.Journal of chemical theory and computation · 2024Article
- Evaluating the Impact of the Tamm-Dancoff Approximation on X-ray Spectrum Calculations.Journal of chemical theory and computation · 2024Article
- Efficient and Parallel Implementation of Real and Complex Response Functions Employing the Second-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator.Journal of chemical theory and computation · 2024Article
- Calibrating TDDFT Calculations of the X-ray Emission Spectrum of Liquid Water: The Effects of Hartree-Fock Exchange.Journal of chemical theory and computation · 2023Article
- Resonant Inner-Shell Photofragmentation of Adamantane (C10H16).Molecules (Basel, Switzerland) · 2023Article
- Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations.Journal of chemical theory and computation · 2023Article
- A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation.Structural dynamics (Melville, N.Y.) · 2023Article
- Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations.Journal of chemical theory and computation · 2023Article
- Characterization of Electrochemical Processes in Metal-Organic Batteries by X-ray Raman Spectroscopy.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
- Soft X-ray Spectroscopy Simulations with Multiconfigurational Wave Function Theory: Spectrum Completeness, Sub-eV Accuracy, and Quantitative Reproduction of Line Shapes.Journal of chemical theory and computation · 2022Article
- Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory.Inorganic chemistry · 2022Article
- Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches.Structural dynamics (Melville, N.Y.) · 2022Article
- The porphyrin center as a regulator for metal-ligand covalency and π hybridization in the entire molecule.Physical chemistry chemical physics : PCCP · 2021Article
- NitrogenThe journal of physical chemistry letters · 2021Article
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6 authors.
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Abstract
The performance of several standard and popular approaches for calculating X-ray absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic molecules up to the size of guanine has been evaluated, focusing on the low-energy and intense 1s → π* transitions. Using results obtained with CVS-ADC(2)-x and fc-CVS-EOM-CCSD as benchmark references, we investigate the performance of CC2, ADC(2), ADC(3/2), and commonly adopted density functional theory (DFT)-based approaches. Here, focus is on
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