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Isotropic shielding constants, nuclear

Table 11 Isotropic nuclear shielding constants for different nuclei of various systems using Hartree-Fock (HF), LDA, or GGA calculations in comparison with experimental values. From ref 73... Table 11 Isotropic nuclear shielding constants for different nuclei of various systems using Hartree-Fock (HF), LDA, or GGA calculations in comparison with experimental values. From ref 73...
Comparison of Calculated C, and Isotropic Nuclear Magnetic Shielding Constants (in ppm) Obtained at HF-SCF, MP2, and LMP2 Levels Using the GIAO Ansatz Together with a qz2p Basis ... [Pg.389]

B3LYP level with the 6-311+- -G (d,P) standard basis set, have been used to characterize the and electric field gradient (EFG) in various bisphosphonate derivatives. The calculated EFG tensors were used to determine the and nuclear quadrupole coupling constant (y) and asymmetry parameter (/ ). For a better understanding of the bonding and electronic structure of bisphosphonates, the isotropic and anisotropic NMR chemical shieldings were calculated for the and P nuclei... [Pg.420]

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Isotropic shielding

Isotropic shielding constants

Nuclear constant

Nuclear shielding

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