I am working on Adsorption locator and Dmol3 to adsorb gas like N2O on Ga doped MoS2 surface. I did geometry optimization after the adsorption of N2O on Ga doped MoS2 successfully. Now where i get the values of binding energy, adsorption energy Charge transfer, work function etc. for the systems with and without adsorption of gas. Also how can i export the optimized picture of the systems without and selection ring on the adsorption locator atom.

Kindly reply. Thank you