There were two species of silica that can be identified in this system through following reaction paths and exploring the PES. As expected from numerous previous DFT and ab initio studies, one of these species is orthosilicic acid. The other species is a zwitterion isomer of orthosilicic acid, which henceforth will be referred to as orthosilicic acid zwitterion (SiO -(OH)2(H2O) + , or OSAZ). Initial configurations representing auto-ionization of the silica to H3SiO4 -and free H + or H3O + did not stabilize but optimized to either OSAZ or H4SiO4.