Electron Affinities from Equation-of-Motion Frozen Pair-Type Coupled Cluster Methods and Their Dependence on Single Excitations, Molecular Orbitals, and Basis Set Sizes.

J Chem Theory Comput · 2025 · PMC12573755 · PMID 41051790

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closest p

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a clear trendno p-value reported

A clear trend emerges: electron affinities improve, becoming less negative and closer to reference values with increasing basis set size.

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