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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads MC2_ads_Au_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--606.62182848; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads MC2_ads_Au_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--671.35059963; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads MC2_diss_Au_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--670.59798471; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads PU1_ads_Au_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--694.35221264; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads PU1_ads_Au_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--758.98502050; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads TDA_ads_Au_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--567.29155826; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads TDA_ads_Au_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--348.56255835; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads TDA_ads_Au_211Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--551.24278769; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/au_metal_ads TDA_diss_Au_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--339.12843619; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas MC2adsRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1332.63162865; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas MC2diss+OCH3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--1332.90716380; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas PU1_1+mCRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--2046.45875689; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas PU1_ads_1Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-onlyGeometry optimizationDFT--2006.79670863; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas PU1_ads_3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-onlyGeometry optimizationDFT--2007.33022893; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas PU1_diss_3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-onlyGeometry optimizationDFT--2007.35280342; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas PU1ads_2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--2007.54752380; eV