[QE-users] Unexpected adsorption energy
msafy505 at gmail.com
Wed Dec 5 18:45:09 CET 2018
Dear QE users
I am trying to study the adsorption of a negatively charged molecule on a
core of polymer. The relaxed cell showed the formation of four hydrogen
bonds (with O...H distance range between 1.7 and 1.95 angstrom). But, when
I calculated the adsorption energy I found it a positive value (44
kcal/mol). any advice or suggestion please.
Thanks in advance
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