Table 3 Relative energies of the local DFT minima in kJ/mol, defined as the difference between the L and S structures for the same redox state (i.e. E(S)—E(L)). All structures were optimized by the QM/MM method at the TPSS/def2-SV(P) level of theory. The other results are single-point calculations on these using other DFT methods (B3LYP), basis sets (def2-TZVPD), or with a COSMO continuum solvation model at dielectric constants of 4, 20, and 80.

From: Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods