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The geometry optimizations used the B3LYP functional with the LANL2DZ basis set. (35) Single-point calculations to compute relative singlet-triplet energies employed the BP86 functional with the LANL2TZ(f) basis set (36) for Cr and the 6-311G* basis set (37) for C, N, and H.
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The QM/MM ONIOM calculations used the UFF MM method for the tert -butyl groups, and the remainder of the molecule was treated as described in ref 34.
-
The QM/MM ONIOM calculations used the UFF MM method for the tert -butyl groups, and the remainder of the molecule was treated as described in ref 34.
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42
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