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Mulliken charges of the Mn and Ca ions calculated for high-oxidation models
| Mn/Ca | Model 1 | Model 2 | ||||
| Mulliken charge | ΔS2 (Mn1)* | ΔS2 (Mn4)* | Mulliken charge | ΔS2 (Mn1)* | ΔS2 (Mn4)* | |
| Mn1 | 0.89 | +0.24 | +0.05 | 0.87 | +0.26 | +0.05 |
| Mn2 | 1.10 | +0.01 | +0.00 | 1.09 | +0.01 | +0.00 |
| Mn3 | 1.06 | −0.06 | −0.03 | 1.03 | −0.07 | −0.03 |
| Mn4 | 0.90 | +0.13 | +0.20 | 0.85 | +0.11 | +0.20 |
| Ca | 1.12 | +0.01 | +0.02 | 1.11 | +0.01 | +0.02 |
Change by formation of the S2 state. Oxidized Mn is indicated in parentheses.
