Table 5.

The comparison of the isomer shifts and the quadrupole splittings of MMOH reduced (Re) structure as well as the peroxo and Q intermediates computed in this work and in the works of Han and Noodleman.³,²⁹ Our geometries were optimized by QM/MM⁶² whereas those in Refs.³,²⁹ were produced by the DFT in continuous dielectric medium (the so-called COSMO model). The juxtaposition of the coordinations is approximate since the geometries in the same row do not exactly coincide. For the schematic geometries of the QM/MM optimized intermediates see Fig. 4. The IS and QS values of this work are computed with the methods that give the most accurate statistics – B3LYP/Partridge-1 and O3LYP/Partridge-1, respectively. The Mossbauer characteristics corresponding to the geometries of Han and Noodleman were taken from their works.³,²⁹

	This work		Refs.3,29		Experiment
Form	δ	|QS|	δ	|QS|	δ	|QS|
Re	1.27 1.16	3.00 2.46	1.26 1.34	2.87 3.00	1.3 1.3	2.87; 3.1 2.87; 2.4–3.0
P-1 (μ-η2,η1)	0.62 0.78	1.03 0.44	– –	– –	0.66 0.66	1.51 1.51
P-2 (μ-η2,η2)	0.57 0.63	0.77 1.15	0.60 0.57	0.57 0.97	0.66 0.66	1.51 1.51
P-3 (A-μ-1,2)	0.73 0.70	1.60 1.25	0.72 0.63	1.69 1.12	0.66 0.66	1.51 1.51
P-4 (S-μ-1,2)	0.57 0.58	1.86 1.31	0.64 0.61	1.81 1.21	0.66 0.66	1.51 .1.51
Q	0.11 0.38	0.78 0.69	0.18 0.22	0.33 0.33	0.17, 0.21 0.17, 0.14	0.53, 0.68 0.53, 0.55