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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-H-hollow-100MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--21.28625262; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-H-top-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--323.48615686; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-H-top-100MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--20.55138762; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-H2O-bridge-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--334.78471856; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-H2O-hollow-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--334.88635738; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-H2O-top-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--335.01023970; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-OH-bridge-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--331.39229446; eV
thumbnail.jpeg17-May-2021/CO-frequencies frq-Cu(100)-OH-top-06MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--331.55411995; eV
Login required6-Nov-2023/Co/adsorption/CH atopSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--491.00845183; eV
Login required6-Nov-2023/Co/adsorption/CH bridgeSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--493.14611230; eV
Login required6-Nov-2023/Co/adsorption/CH hollowSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--493.14711523; eV
Login required6-Nov-2023/Co/adsorption/CH2 atopSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--495.30872173; eV
Login required6-Nov-2023/Co/adsorption/CH2 bridgeSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--496.41784071; eV
Login required6-Nov-2023/Co/adsorption/CH2 hollowSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--496.37642450; eV
Login required6-Nov-2023/Co/adsorption/CH2CH2 hollowSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--513.13111836; eV
Login required6-Nov-2023/Co/adsorption/CH2CO atopSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--512.94221720; eV
Login required6-Nov-2023/Co/adsorption/CH2CO bridgeSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--512.94318043; eV
Login required6-Nov-2023/Co/adsorption/CH2CO hollowSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--512.49551334; eV
Login required6-Nov-2023/Co/adsorption/CHCH2 3Seemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--509.17629825; eV
Login required6-Nov-2023/Co/adsorption/CHCH2 atopSeemakurthi, Ranga Rohitvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--509.13216117; eV