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Molecular orbital composition of the [Mo(mdt)3]z complexes near the HOMO-LUMO gap. Unoccupied orbitals are shown in bold.
| Mo d (%) | Mo s (%) | Mo p (%) | S p (%) | S s/d (%) | C/H (%) | ||
|---|---|---|---|---|---|---|---|
| z=2- | e' | 52 | 0 | 0 | 38 | 1 | 8 |
| a2' | 0 | 0 | 0 | 70 | 0 | 30 | |
| a1' | 71 | 1 | 0 | 10 | 6 | 13 | |
| z=1- | e' | 51 | 0 | 1 | 40 | 1 | 6 |
| a2' (beta) | 0 | 0 | 0 | 67 | 0 | 33 | |
| a2' (alpha) | 0 | 0 | 0 | 67 | 0 | 33 | |
| a1' | 77 | 2 | 0 | 4 | 8 | 11 | |
| z=0 | e' | 49 | 0 | 1 | 42 | 1 | 6 |
| a2' | 15 | 0 | 0 | 54 | 1 | 30 | |
| a1' | 63 | 1 | 0 | 11 | 8 | 18 | |
