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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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/Ureas TS2_2_methylationRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--2045.51466250; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS2_methylation_3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--2045.61923029; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS2_1Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyImproved Dimer MethodDFT--1332.43311677; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS2_methoxycarb_3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--2046.34047894; eV
Login required18-Sep-2019/F2F_20th-September-2019_ETH/Ureas TS1_2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--2007.07064471; 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/Ureas TS1_diss_3Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-onlyImproved Dimer MethodDFT--2007.15080640; 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/Ureas TS1_1Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:51:08) gamma-onlyImproved Dimer MethodDFT--2006.41948405; eV
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