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. 2015 Jul 27;54(37):10783–10786. doi: 10.1002/anie.201503421

Table 2.

Calculated and refined axial magnetic susceptibility components (in cm3 mol−1 K) at 300 K for [Yb⋅DTMA⋅L]n+ for L=H2O and F−

Method L χ∥ T χ⊥ T χav T
ab initio (Yb–F=1.97 Å) H2O 3.8640 1.8147 2.4978
F− 0.7765 3.2141 2.4016
fitting Eq. (3) and (4) H2O 3.6708 1.9113 2.4978
F− 2.0422 2.5813 2.4016
ab initio (Yb–F=2.382 Å) F− 2.1608 2.6952 2.5171