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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Apr-2019/PU1_formation TSurea_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1698.95851082; eV
thumbnail.jpeg17-Apr-2019/PU1_formation TSurea_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1782.31570343; eV
thumbnail.jpeg22-Jun-2018/PG_2Propenol TS_PGb_2PropenolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexImproved Dimer MethodPBE+U--1146.03510668; eV
thumbnail.jpeg22-Jun-2018/PG_1Propenol TS_PGb_1PropenolRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexImproved Dimer MethodPBE+U--1146.16769099; 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//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_methoxycarbonylationRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--2046.16659359; 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 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_MC2_form_Au111CeO2Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyImproved Dimer MethodDFT--1597.80502380; eV
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