Table 2.

Mulliken spin population analysis and ESP atomic charges in the DFT QM/MM models of the OEC of PSII in the S0, S₁ (a), S₂, S₃ and S₄ states.

Ion Center	S0			S1			S2			S3			S4
	Spin Pop.	Ox. #	ESP Charge	Spin Pop.	Ox. #	ESP Charge	Spin Pop.	Ox. #	ESP Charge	Spin Pop.	Ox. #	ESP Charge	Spin Pop.	Ox. #	ESP Charge
Mn(1)	−2.88	+4	+1.30	−2.80	+4	+1.11	−2.79	+4	+1.14	−2.87	+4	+1.38	−2.85	+4	+1.32
Mn(2)	+3.83	+3	+1.20	+2.75	+4	+1.08	+2.92	+4	+1.02	+3.15	+4	+1.16	+3.19	+4	+1.72
Mn(3)	−3.87	+3	+1.27	−3.82	+3	+1.26	−2.74	+4	+1.59	−2.97	+4	+1.62	−2.84	+4	+1.72
Mn(4)	+3.80	+3	+1.15	+3.80	+3	+1.35	+3.79	+3	+1.49	+2.98	+4	+1.13	+3.10	+4	+0.97
O(5)	+0.00	−2	−0.75	+0.05	−2	−0.60	+0.09	−2	−0.53	+0.03	−2	−0.68	+0.03	−2	−0.76
O(6)	+0.05	−2	−0.92	+0.02	−2	−0.80	+0.02	−2	−0.81	+0.03	−2	−0.84	+0.01	−2	−0.99
O(7)	+0.00	−2	−0.74	+0.02	−2	−0.67	−0.03	−2	−0.78	+0.10	−2	−0.72	+0.07	−2	−0.72
O(8)	−0.03	−2	−0.95	−0.07	−2	−0.98	−0.09	−2	−0.86	−0.04	−2	−1.11	−0.05	−2	−1.49
Ca	−0.00	+2	+1.60	−0.01	+2	+1.77	−0.00	+2	+1.56	−0.00	+2	+1.65	−0.00	+2	+1.66
Cl	−0.04	−1	−0.54	−0.00	−1	−0.71	+0.00	−1	−0.67	−0.00	−1	−0.68	−0.27	−1	−0.48