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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Jul-2017TS(5-6)hde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1137.98216559; Eh
thumbnail.jpeg21-Jul-2017TS(4-7)hde Orbe, M. ElenaGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRM066-31G*; SDD-1137.98774789; Eh
thumbnail.jpeg21-Jul-2017Int6hde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1137.98700502; Eh
thumbnail.jpeg21-Jul-2017Int7hde Orbe, M. ElenaGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRM066-31G*; SDD-1138.03429150; Eh
thumbnail.jpeg14-Jul-2015Adsorption_of_ClC6H4NH2_on_LindlarAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---527.62904970; eV
thumbnail.jpeg14-Jul-2015Adsorption_of_ClC6H4NO2_on_LindlarAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---530.38511769; eV
thumbnail.jpeg14-Jul-2015Adsorption_of_ClC6H4NH2_on_Pt(111)Almora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---532.51116317; eV
thumbnail.jpeg14-Jul-2015Adsorption_of_ClC6H4NH2_on_c-PtAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---1724.16014645; eV
thumbnail.jpeg21-Jul-2017TS(4-12)hde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31G*; SDD-1137.99042944; Eh
thumbnail.jpeg21-Jul-2017Int5hde Orbe, M. ElenaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31G*; SDD-1138.00490486; Eh
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