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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required19-Sep-2019/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TDAd+MC2d_bRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--3128.00987039; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_DMC_diss_Au111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--1511.01172728; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_MC2_diss_Au100CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--1598.53695655; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_MC2_diss_Au111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--1598.60315051; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_MC2_form_Au100CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--1598.24438467; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_MC2_form_Au111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--1597.80502380; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH//F2F_20th-September-2019_ETH Au_CeO2 TS_TDA_diss_Au100CeO2Rellán, Marcosvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexGeometry optimizationDFT--1559.06464900; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 AgCeO2_modelRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1421.65640628; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 DMC_ads_Ag100CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1492.03236134; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 DMC_ads_Ag111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1492.15184643; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 DMC_diss_Ag100CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1492.29883693; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 DMC_diss_Ag111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1492.27910990; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 DMCd+TDAd_Ag100CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1579.24252119; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 DMCd+TDAd_Ag111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1579.18954841; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 MC2_ads_Ag100CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1579.50664360; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 MC2_ads_Ag111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1579.60075737; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 MC2_diss_Ag100CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1579.83731995; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 MC2_diss_Ag111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1579.93756652; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 TDA_ads_Ag100CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1540.29252056; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ag_CeO2 TDA_ads_Ag111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--1540.32947211; eV