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. 2019 Sep 3;10(42):9880–9892. doi: 10.1039/c9sc01018a

Table 3. DFT calculated and experimental 25Mg electric field gradient parameters.

C q (DFT) η q (DFT) C q (exp.) η q (exp.)
IRMOF-74(I)Mg 11.98 0.59 7.7 0.70
IRMOF-74(I)Mg + H2 10.69 0.64 4.8 1.00
IRMOF-74(I)Mg + PPE –6.75 0.85 3.1 1.00