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Enthalpies of formation of magnesium compounds from first-principles calculations

✍ Scribed by Hui Zhang; Shunli Shang; James E. Saal; Arkapol Saengdeejing; Yi Wang; Long-Qing Chen; Zi-Kui Liu

Book ID
116574657
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
750 KB
Volume
17
Category
Article
ISSN
0966-9795

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We have calculated the geometries, energies, and normal vibrations of 845 compounds containing the elements H, C, N, O, F, Al, Si, P, S, and Cl using hybrid density functional theory in order to investigate the accuracy of atom-additive schemes for predicting enthalpies of formation at 298 K. The re