The decomposition paths for the neutral FeCp2 molecule, generating one free Cp radical (reaction 4) and/or followed by the elimination of the second Cp ligand (reaction 5), showed a reaction enthalpy (∆ 𝑟 𝐻) of 3.8 eV (362 kJ/mol) and 2.8 eV (269 kJ/mol), respectively. The calculated values are in line with the DFT study by Puttemans et al., which showed ∆ 𝑟 𝐻 of 3.9 eV (382 kJ/mol) and 2.9 eV (283 kJ/mol), for splitting of one and two Cp ligands, respectively.