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Gaussian-3 (G3) theory for molecules containing first and second-row atoms

โœ Scribed by Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.; Rassolov, Vitaly; Pople, John A.


Book ID
111869965
Publisher
American Institute of Physics
Year
1998
Tongue
English
Weight
423 KB
Volume
109
Category
Article
ISSN
0021-9606

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Chemical shift bond derivatives for mole
โœ D. B. Chesnut; D. W. Wright ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 1012 KB

The primary and secondary first and second derivatives of the NMR isotropic chemical shift with respect to bond length modification have been calculated in the gauge invariant atomic orbital (GIAO) perturbed Hartree-Fock approach for some 177 first-row nuclei in 63 molecules using the mixed basis he