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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegA_gasFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--615.630458379; Eh
thumbnail.jpegA_solventFernández, VíctorGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--615.796231246; Eh
thumbnail.jpegADS_of_2-propanol_on_Au55(Ph2PO4)27Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4487.37094760; eV
thumbnail.jpegADS_of_acetone_on_Au55(Ph2PO)27Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4478.90346460; eV
thumbnail.jpegADS_of_acrolein_on_Au55(Ph2PO)27Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4471.11335139; eV
thumbnail.jpegADS_of_prop-2-en-1-ol_on_Au55(Ph2PO)27Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4478.85432382; eV
thumbnail.jpegADS_of_propanal_on_Au55(Ph2PO)27Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4478.52481309; eV
thumbnail.jpeg/adsorption alpha_mannose+h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---721.73370720; eV
thumbnail.jpeg/adsorption alpha_mannose_intermediateLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---711.33399225; eV
thumbnail.jpeg/adsorption beta_glucose+h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---721.63001563; eV
thumbnail.jpeg/adsorption beta_glucose_intermediateLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---711.29834602; eV
thumbnail.jpeg/adsorption hLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---567.99179902; eV
thumbnail.jpeg/adsorption h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---578.66287275; eV
thumbnail.jpeg/adsorption mannitolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---715.00835938; eV
thumbnail.jpeg/adsorption sorbitolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---714.99454769; 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_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_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_LindlarAlmora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complexGeometry optimization---530.38511769; eV