Dear experts, I got nonsense value of adsorption energy by computing 4-iodoanisole on top of TiO2 anastase surface (101). By calculating : (Esurface+anisole)-Eanisole-Esurface, I got an adsoprtion energy of 0.66 ry (8.98 eV), which is too high. Now I am trying to apply the dipole correction to see if this is the problem causing an unusual adsorption energy.
In the following link you can find the output files: https://www.dropbox.com/sh/edijwg1kyp7gx31/AACD7Up1XIIULbJFToLNqsUra?dl=0 I would be glad to receive any suggestions to understand the problem. Thanks. -- Paolo Costa, Ph.D. Postdoctoral Researcher Department of Chemistry and Biomolecular Sciences University of Ottawa 10 Marie Curie, Ottawa, ON K1N 6N5, Canada Room number: DRO 326 (D'Iorio Hall)
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