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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg12-Feb-2019sa-PdRu-1001García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--253.52864218; eV
thumbnail.jpeg11-Apr-2021/N_sulfonylguanidine n2-ts1-gpSanchez Pladevall, BrunaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-31+G(D)-1259.86265658; Eh
thumbnail.jpeg23-Jul-2018/Isobutene/Pt/111/9H C4H10TNavarro-Ruiz, Javier; Cornu, Damienvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--377.17240430; eV
thumbnail.jpeg29-Feb-2016Int3b-cis-trans-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3793.37947383; Eh
thumbnail.jpeg29-Feb-2016TS3b-cis-trans-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3793.38942289; Eh
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC1 TDAdiss+DMC_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1332.03710696; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC1 Dissociated_TDA_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--1656.22839840; eV
thumbnail.jpeg28-Nov-2017ss-NiRh-2215García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---299.98257226; eV
thumbnail.jpeg28-Nov-2017ss-OsAg-0111García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---408.94752608; eV
thumbnail.jpeg12-Feb-2019sa-PtAu-2323García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--322.29865471; eV
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