TABLE 4.

Spin densities of the Fe(Por)(Im)(H₂O/OH⁻/O²⁻)(Im) vacuum models

			Spin density on
Ox. state	Ligand	His	Fe	O-ligand	Por	Improx	Imdist
III	H2O		4.13	0.03	0.72	0.11
III		HID	4.16	0.07	0.66	0.10	0.01
III	OH−		0.87	0.21	−0.07	0.00
III		HID	0.84	0.24	−0.08	−0.01	0.00
III		HIE	0.92	0.14	−0.06	−0.01	0.00
III		HIP	0.97	0.08	−0.05	0.00	0.00
III	O2−		1.12	0.79	−0.90	−0.01
III		HIE	1.05	0.63	−0.67	−0.02	0.00
IV	H2O		1.07	0.01	0.92	0.01
IV		HID	1.21	0.03	0.75	0.00	0.00
IV	OH−		1.53	0.26	0.21	0.00
IV		HID	1.55	0.45	−0.02	−0.01	0.03
IV		HIE	1.43	0.17	0.12	−0.01	0.29
IV		HIP	1.39	0.13	0.48	0.00	0.00
IV	O2−		1.17	0.89	−0.05	−0.01
IV		HIE	1.25	0.81	−0.05	−0.01	0.00
IV		HIP	1.37	0.65	−0.06	0.02	0.02
V	OH−		0.87	0.21	−0.07	−0.01
V	O2−		1.43	0.94	0.63	0.00
V		HIE	1.38	0.84	0.44	0.00	0.33
V		HIP	1.16	0.82	0.99	0.05	−0.01