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Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods

✍ Scribed by Jensen, Frank


Book ID
120199059
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
287 KB
Volume
4
Category
Article
ISSN
1549-9618

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πŸ“œ SIMILAR VOLUMES


Calculations of NMR shielding constants
✍ V.G. Malkin; O.L. Malkina; D.R. Salahub πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 583 KB

Results are presented for NMR shielding constant calculations in the framework of uncoupled density functional theory with two different choices of the gauge origins for molecular orbitals. The calculations were carried out using a modified version of the program dehlon. The approaches presented arc