NASA NTRS · 20020073517
The Atomization Energy of Mg4
Abstract
The atomization energy of Mg4 is determined using the MP2 and CCSD(T) levels of theory. Basis set incompleteness, basis set extrapolation, and core-valence effects are discussed. Our best atomization energy, including the zero-point energy and scalar relativistic effects, is 24.6+/-1.6 kcal per mol. Our computed and extrapolated values are compared with previous results, where it is observed that our extrapolated MP2 value is good agreement with the MP2-R12 value. The CCSD(T) and MP2 core effects are found to have the opposite signs.
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Bauschlicher, Charles W., Jr., Arnold, James O.. 1999-01-01. The Atomization Energy of Mg4. https://ntrs.nasa.gov/citations/20020073517
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