Unraveling the interaction between singlet state atomic oxygen and water: toward the formation of oxywater and hydrogen peroxide

We provide example input files to perform simulations of our article "Unraveling the interaction between singlet state atomic oxygen O(1D) and water: toward the formation of oxywater and hydrogen peroxide". In addition, we provide the output files together with a python script to caclulate the reaction rate of oxywater transition to hydrogenperoxide. You can find the paper via this link: https://doi.org/10.1039/D4CP00969J