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Density Functional Theory Calculations of Hydrogen-Containing Defects in Forsterite, Periclase, and α-Quartz

✍ Scribed by de Leeuw, Nora H.


Book ID
120171532
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
274 KB
Volume
105
Category
Article
ISSN
0022-3654

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We analyze the basis set dependence of NMR spin-spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis func