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Relative energies computed for the cis and trans isomers of [FurNeu](Cu2(μ-O))(OTf)2, 5 (singlet and triplet states), at either the BP86/def2-TZVP or at the B3LYP/def2-TZVP levels (see also the Theory section in SI for details). All values are given in kcal/mol.
| model | B3LYP/def2-TZVP | BP86/def-TZVP |
|---|---|---|
| trans (singlet) | 0.0 | +5.1 |
| trans (triplet) | +1.0 | +4.3 |
| cis (singlet) | +6.9 | +1.8 |
| cis (triplet) | +5.2 | 0.0 |
