Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −
Density functional theory (DFT) thermochemistry of 3d transition-metal complexes is well-known to be sensitive to the amount of exact Hartree-Fock exchange incorporated into the exchange-correlation functional. For example, relative energies of different protonation states of iron-sulfur complexes may vary by hundreds of kJ/mol among different DFT methods. In the present study, we examine the rela
