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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Apr-2019/DMC_selective_dissociation TS_dissociation_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--797.33200592; eV
thumbnail.jpeg17-Apr-2019/DMC_unselective_dissociation TS_dissociation_CH3_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1243.54449495; eV
thumbnail.jpeg17-Apr-2019/DMC_unselective_dissociation TS_dissociation_CH3_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--796.12637180; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TSmethox_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1331.77742837; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexImproved Dimer MethodDFT--1656.22837727; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1292.75954584; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1208.16560977; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TSmethox_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1247.89104093; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TSmethox_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1695.60216475; eV
thumbnail.jpeg17-Apr-2019/Methylation_of_MC2_to_MeMC4 TSmethyl_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1370.74147582; eV
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