Synthesis of urea on the surface of interstellar water ice clusters.

The Supporting Material contains the cartesian coordinates of B3LYP-D3(BJ)/ma-def2-TZVP optimized minima and transition state for the reaction studied in the paper, in .xyz format, computed using ORCA code. The folders are relative to:

gas phase reactions;

reactions modelled on the 18 water molecules cluster:

closed-shell + closed-shell;

closed-shell + radical;

radical + radical (2 outcomes);

ion-pair formation (2 pathways);