Calculating an adiabatic reduction or oxidation (free) energy therefore requires two optimized structures (and therefore two MoleculeDocs) at different charge states. Because it can be challenging to predict a priori how a molecule may decompose upon charge transfer, we neglect the possibility of dissociative redox reactions. Instead, when calculating adiabatic redox properties for a given molecule, we search for MoleculeDocs that have the same connectivity as that molecule (not including bonds involving metals), but with charge shifted by -1 (for reduction) or +1 (for oxidation). Reaction free energies are calculated using previously-constructed MoleculeThermoDocs (see "Molecular Thermodynamics"). If the oxidized and/or reduced MoleculeDocs can be identified, we also calculate reduction or oxidation potentials, referenced to the standard hydrogen electrode (SHE) using the relative potentials reported by Trasatti. 58