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. Author manuscript; available in PMC: 2009 Aug 19.
Published in final edited form as: Photosynth Res. 2008 May 16;97(1):91–114. doi: 10.1007/s11120-008-9307-0

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, S3and S4 states (Sproviero et al. 2007d)

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