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The aim is to establish a benchmark for predicting core ionization potentials using theoretical methods.

Reference Energies for Non-Relativistic Core Ionization Potentials

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The aim is to establish a benchmark for predicting core ionization potentials using theoretical methods.
Computed 84 nonrelativistic core ionization potentials at the full configuration interaction level.
Used large correlation-consistent basis sets augmented with tight-core and diffuse functions.
Performed assessments of various approximate methods based on the benchmark data.
Established a set of theoretical best estimates for core ionization potentials.
Allowed systematic comparisons to isolate correlation and relaxation effects.
Assessed performances of methods including coupled-cluster approaches and the one-shot G0W0 scheme.

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Randomized trial evaluates core ionization potentials across various theoretical methods, highlighting their accuracy.

Marie et al. (2026) studied this question.

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