Table 3.

DFT Computed Metrical Parameters for Proposed Structures of [Mn^IVH₂pout(OH)].

Bond Distances (Å) or Angles (°)	Aa	Ba
Mn(1)-O(1)	1.80	1.78
Mn(1)-N(1)	2.15	2.11
Mn(1)-N(2)	1.91	1.92
Mn(1)-N(3)	1.93	2.01
Mn(1)-N(4)	1.96	1.91
O(1)⋯O(2)	2.58	2.59
O(1)⋯N(5)	2.73	4.36
O(1)⋯N(6)	2.76	2.70
O(1)-Mn(1)-N(1)	177	177
O(1)-Mn(1)-N(2)	97	97
O(1)-Mn(1)-N(3)	98	95
O(1)-Mn(1)-N(4)	96	98
N(1)-Mn(1)-N(4)	82	84
N(1)-Mn(1)-N(2)	83	84
N(2)-Mn(1)-N(4)	132	114
N(3)-Mn(1)-N(1)	84	82
N(3)-Mn(1)-N(2)	110	130
N(3)-Mn(1)-N(4)	114	112

^asee Figure 9