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For each of the functionals tested, surface relaxation was found to have only a minor effect on the calculated (co)adsorption geometries and (co)adsorption energies. The calculated energy barriers for water dissociation are more affected by the functional used, especially in the case of the RevPBE, with obvious implications on the calculated energy barriers and derived reaction rate constants.<\/jats:p>","DOI":"10.1063\/1.3149851","type":"journal-article","created":{"date-parts":[[2009,6,11]],"date-time":"2009-06-11T22:13:37Z","timestamp":1244758417000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":85,"title":["Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)"],"prefix":"10.1063","volume":"130","author":[{"given":"Jos\u00e9 L. 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