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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads DMC_ads_Ag_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--446.70946054; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads DMC_ads_Ag_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--255.80248360; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads DMC_ads_Ag_211Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--433.09459912; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads DMC_diss_Ag_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--255.02395781; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads MC2_ads_Ag_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--534.66147529; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads MC2_ads_Ag_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--586.21226982; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads MC2_diss_Ag_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--584.65232915; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads PU1_ads_Ag_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--622.25374657; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads PU1_ads_Ag_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--673.83699880; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads TDA_ads_Ag_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--495.29794168; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads TDA_ads_Ag_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--304.30598850; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads TDA_ads_Ag_211Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--481.41221442; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_metal_ads TDA_diss_Ag_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--303.33687722; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Au_CeO2 Catalyst_modelRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1440.72923406; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads BC_ads_Au_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--645.98939415; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads BC_ads_Au_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--710.57331081; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads DMC_ads_Au_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--518.49361136; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads DMC_ads_Au_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--292.29377537; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads DMC_ads_Au_211Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--502.75532818; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads DMC_diss_Au_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--290.81085824; eV