Table . Selected spin configurations used for estimating the magnetic exchange interactions in complex 1. Note that the errors in the calculated J values are less than 0.3%. E(HS-BS-i) values provide the relative energy (cm -1 ) for spin configurations with respect to the spin configuration in which all Ni(II) ions align parallel (the high spin (HS) configuration). Table . Ab initio NEVPT2 calculated anisotropy parameters for the Ni(II) ions of complex 1, along with the dominant electronic excitations for the first three excitations.