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Updated: Jun 14, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
MP2/CBS atomic and molecular benchmarks for H through Ar
Ericka C Barnes1, George A Petersson
1Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06459-0180, USA.
Abstract:
We extrapolate to the MP2/CBS limit with a sequence of optimized n-tuple-zeta augmented polarized basis sets (n=4, 5, 6, and 7) for the entire set of 72 atoms, positive and negative atomic ions, homonuclear diatomic molecules, and hydrides representing the first two rows of the Periodic Table. The second-order correlation energies agree with accurate (+/-0.01 mE(h)) numerical values (He, Be, Ne, Mg, Ar, Zn(+2), and Kr) to within +/-0.1%. These MP2/CBS limits of the 72 species can now be used as benchmarks to calibrate more approximate calculations using smaller basis sets.
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