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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MeTDA2_to_MeMC4 Dissociated_MTDA2_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1225.28613110; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeTDA2diss+DMC_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1348.25303622; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MeTDA2_to_MeMC4 Dissociated_MTDA2_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1672.65072379; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeTDA2diss+DMC_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1265.02850715; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSdiss_MTDA2_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1308.98914451; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSmethoxy_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1348.03925861; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeMC4_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1712.29115220; eV
thumbnail.jpeg16-Apr-2019CeO2_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--1174.79059324; 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/Methoxycarbonylation_of_MeTDA2_to_MeMC4 MeTDA2diss+DMC_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1712.41664165; eV
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