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<div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial">Dear experts,</div><div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial"><br></div><div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial">I got nonsense value of adsorption energy by computing 4-iodoanisole on top of TiO2 anastase surface (101). </div><div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial">By calculating : (E<font size="1">surface+anisole</font>)-E<font size="1">anisole</font>-E<font size="1">s<wbr>urface, </font>I got an adsoprtion energy of 0.66 ry (8.98 eV), which is too high. </div><div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial">Now I am trying to apply the dipole correction to see if this is the problem causing an unusual adsorption energy. </div><div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial"><br></div><div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial">In the following link you can find the output files:</div><div style="text-decoration-style:initial;text-decoration-color:initial"><span style="font-size:12.8px"><a href="https://www.dropbox.com/sh/edijwg1kyp7gx31/AACD7Up1XIIULbJFToLNqsUra?dl=0">https://www.dropbox.com/sh/edijwg1kyp7gx31/AACD7Up1XIIULbJFToLNqsUra?dl=0</a></span><br></div><div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial"><br></div><div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial">I would be glad to receive any suggestions to understand the problem. </div><div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial"><br></div><div style="font-size:12.8px;text-decoration-style:initial;text-decoration-color:initial">Thanks.</div>

<br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">Paolo Costa, Ph.D.<div>Postdoctoral Researcher</div><div>Department of Chemistry and Biomolecular Sciences</div><div>University of Ottawa</div><div>10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div><div>Room number: DRO 326 (D'Iorio Hall)</div></div></div>
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