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. Author manuscript; available in PMC: 2009 Feb 1.
Published in final edited form as: Coord Chem Rev. 2008 Feb;252(3-4):395–415. doi: 10.1016/j.ccr.2007.09.006

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