Susceptibility. NMR Parameters. Nuclear Shielding

Magnetic susceptibility tensors were calculated by the ab initio IGLO (individual gauge for localized molecular orbitals) method with a large basis set. The calculations showed 

Ab initio calculations with the EOM (equations-of-motion) method gave ij(15 sj15n)= -9.03 Hz for trans-H2H2 and - 11.81 Hz for C/S-N2H2 [2]. Previous calculations by the same author with the SOS Cl method yielded =-16.78 Hz and 

The contribution of the Fermi contact term to J(NN) in both trans- and C/S-N2H2 was computed using the scanning molecular orbital method, a special approach within the Har-tree-Fock framework [4]. The diamagnetic spin-orbital (DSO) contribution to J(HH) in N2H2 was calculated at the ab initio SCF level of theory [5]. 

Chemical Shifts 6. Nuclear Magnetic Shielding Constants e 

The following table gives the diamagnetic and paramagnetic shielding constants in ppm  

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