Hyperfine (A-), Quadrupole (Q-) and g-tensor principal values for the set of compounds studied in this work obtained by DFT calculations [8] and from X-band [8] and Q-band EPR analyses.
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The conventions Axx Ayy Azz and gxx > gyy > gzz are followed. The parameters δA an ηA are calculated according to Eq (2). The DFT calculations were done on geometry-optimized structures from the gas phase on a TPSS-D3/def2-TZVP level, the A-tensors were calculated on a B3LYP/TZ2P level [8].
创建时间：
2016-06-24
