HCN tetramerization on forsterite surfaces

This dataset contains all the structures involved in the tetramerization of HCN on the (120) forsterite surface, as described in Bancone at al. 2025. Gas-phase structures, together with those of adsorbed reacting species are reported with and without the presence of water molecules (see paper). All the structures are optimized at the PBEsol-D3 level of theory.