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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Feb-2020CH_on_PbAu2_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--173.31711728; eV
thumbnail.jpeg10-Feb-2020CH4_on_Pb2Au_100Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--152.71912852; eV
thumbnail.jpeg24-Jan-2020/opt_freq/Ru/CH3 fcc1Garcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--314.75719607; eV
thumbnail.jpeg24-Jan-2020/opt_freq/Ru/CH4 topGarcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexFrequenciesDFT--318.35838512; eV
thumbnail.jpeg24-Jan-2020/ts/Co R5Garcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--267.71269901; eV
thumbnail.jpeg24-Jan-2020/ts/Cu R3Garcia, Sergio Pablovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--149.30142697; eV
thumbnail.jpeg10-Feb-2020CH3_on_PbAu2_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--181.56878499; eV
thumbnail.jpeg10-Feb-2020CH4_on_PbAu2_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--186.09687175; eV
thumbnail.jpeg10-Feb-2020COOH_on_Pb_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--158.52949053; eV
thumbnail.jpeg10-Feb-2020CHO_on_Pb_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--150.86170022; eV
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