Bond Dissociation Energies, Proton, Hydride, Electron Affinities, and Ionization Potentials of C1 Hydrocarbon Ions

Carbon and hydrocarbons are fundamental building blocks of life. Here, we present a comprehensive computational study on the stability and reactivity of CH<i>_x</i>^±<i>n</i> (<i>X</i> = 0, 1, 2, 3, 4) species across charge states <i>n</i> ranging from -4 to +4 and multiplicities from singlet to quintet. We benchmark suitable methods and select CCSD(T)/aug-cc-pVQZ for computing the bond dissociation energies (BDEs), proton affinities (PAs), hydride affinities (HAs), electron affinities (EAs), and ionization potentials (IPs). We discuss observed trends in charge-dependent stability and reactivity, with implications for a fundamental understanding of carbon-hydrogen species. We believe that these data will be useful for further investigations of highly reactive hydrocarbons in unusual electronic states.