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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MC2_to_BC TSmethox_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1371.06163044; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MC2_to_BC TSmethox_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1734.68200720; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MC2_to_BC TSmethox_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1650.46742809; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSdiss_MTDA2_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1224.46516941; eV
thumbnail.jpeg17-Apr-2019/Methylation_of_MeTDA2_to_MeTDA5 TSmethyl_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1627.64088362; eV
thumbnail.jpeg17-Apr-2019/Methylation_of_MeTDA2_to_MeTDA5 TSmethyl_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1711.03250397; eV
thumbnail.jpeg17-Apr-2019/Methylation_of_MeTDA2_to_MeTDA5 TSmethyl_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1347.45666029; eV
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
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
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