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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required21-Sep-2017Pd(111)_4FALNavarro-Ruiz, Javiervasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---625.82779272; eV
Login required21-Sep-2017Pd(111)_1FN1CO3FALNavarro-Ruiz, Javiervasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---627.51227416; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H9TtoC4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--375.80668816; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H8toC4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--375.51045212; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--375.81625194; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--377.35415879; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H8Navarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--376.25632197; eV
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H9TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--376.48181621; eV
thumbnail.jpeg23-Jul-2018/Bulk NiNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--5.65483952; eV
thumbnail.jpeg23-Jul-2018/Bulk PdNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle pointDFT--5.59096955; eV
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