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Electronic Supplementary Material for PCCP This journal is © The Owner Societies 2005 Table S2. Relative energies (eV) of frontier orbitals with respect to the HOMO for PtCl

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Electronic Supplementary Material for PCCP This journal is © The Owner Societies 2005

Table S2. Relative energies (eV) of frontier orbitals with respect to the HOMO for PtCl62- and PtBr62- complexes. Eigenvalues have been shifted in order to set the HOMO to 0eV.

PtCl62-

MO label

Occupation number

Pt 5d character (%)

PtCl62-

MO eigenvalue (eV) 9t1u 0. 43.2 9.80

9a1g 0. 40. 9.37 8a1g 0. 50.2 6.30 5eg 0. 35.6 2.04 1t1g(HOMO) 6. 0. 0.

4t2g 6. 26.6 -0.25

2t2u 6. 0. -0.59

8t1u 6 0. -0.62

PtBr62-

MO label

Occupation number

Pt 5d character (%)

PtBr62-

MO eigenvalues (eV)

10a1g 0. 50 7.84

11t1u 0. 16.9 7.20

9a1g 0. 33.4 5.48

7eg 0. 29.6 1.47

2t1g(HOMO) 6. 0. 0.0

6t2g 6. 22.3 -0.59

10t1u 6. 0. -0.62

4t2u 6 0. -0.63

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