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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegAdsorption_of_ClC6H4NH2_on_LindlarAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---527.62904970; eV
thumbnail.jpegAdsorption_of_ClC6H4NH2_on_Pt(111)Almora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---532.51116317; eV
thumbnail.jpegAdsorption_of_ClC6H4NH2_on_c-PtAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---1724.16014645; eV
thumbnail.jpegAdsorption_of_ClC6H4NO2_on_LindlarAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---530.38511769; eV
thumbnail.jpegAdsorption_of_ClC6H4NO2_on_c-PtAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---1725.31315030; eV
thumbnail.jpegAdsorption_of_ClC6H4NO2_on_Pt(111)Almora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---534.52984167; eV
thumbnail.jpegP5-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--236.907504965; Eh
thumbnail.jpegP0-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--40.4888420984; Eh
thumbnail.jpegP8-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--197.624728811; Eh
thumbnail.jpegP4-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--197.623041714; Eh
thumbnail.jpegP1-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--79.7699232147; Eh
thumbnail.jpegP7-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--236.910069934; Eh
thumbnail.jpegP2-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--119.054144216; Eh
thumbnail.jpegP3-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--158.338597487; Eh
thumbnail.jpegP6-Gaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*--158.340627138; Eh
thumbnail.jpegradicalP2_2-Gaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-31g*--118.364183135; Eh
thumbnail.jpegradicalP6_1-Gaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-31g*--157.656817652; Eh
thumbnail.jpegradicalP2_1-Gaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-31g*--118.371394364; Eh
thumbnail.jpegradicalP5_2-Gaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-31g*--236.224460229; Eh
thumbnail.jpegradicalP5_1-Gaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-31g*--236.225112580; Eh