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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required21-Sep-2017Pd(111)_1FN1CO3FALNavarro-Ruiz, Javiervasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---627.51227416; eV
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 required23-Jul-2018/1butene/Ni/100/1H C4H9NT+HtoC4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexFrequenciesDFT--277.27323203; eV
Login required23-Jul-2018/Isobutene/Pd/111/1H C4H9NT+HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--312.20551558; eV
Login required23-Jul-2018/1butyne/Ni/111/9H C4H7NTtoC4H8NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--338.68408013; eV
Login required23-Jul-2018/Isobutene/Ni/100/1H C4H9NT+HNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--289.21138970; eV
Login required23-Jul-2018/cis2butene/Ni/111/9H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexFrequenciesDFT--333.91320961; eV
Login required23-Jul-2018/Isobutene/Ni/111/1H C4H10NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--320.42023774; eV
Login required23-Jul-2018/trans2butene/Pd/100/1H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--266.03858504; eV
Login required23-Jul-2018/cis2butene/Ni/111/1H C4H8toC4H9NTNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexFrequenciesDFT--303.51337320; eV
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