1. Institute of Chemical Research of Catalonia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Feb-2016Int3b-trans-cis-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-3793.37733200; Eh
thumbnail.jpeg27-Oct-2017/DFT/Pathway_3 TS3_3_1Bandeira, NunoADF; 2016TSDFTTZP; DZP-46.63839251; Eh
thumbnail.jpeg6-Nov-2017/Subs_Diol/TS-OV TS-OV-2González Fabra, JoanADF; 2016TSDFTTZ2P-
thumbnail.jpeg28-Nov-2017ol-RuCu-0000García Muelas, Rodrigovasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexGeometry optimization---359.51824559; eV
thumbnail.jpeg28-Nov-2017ol-RuCu-2215García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---390.85738554; eV
thumbnail.jpeg28-Nov-2017ol-RuCu-0111García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---370.65999747; eV
thumbnail.jpeg28-Nov-2017ol-RuCu-0011García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---366.37541925; eV
thumbnail.jpeg28-Nov-2017ol-RuFe-0000García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---409.56866570; eV
thumbnail.jpeg29-Feb-2016TS3b-trans-cisGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-31G*-3792.31370496; Eh
thumbnail.jpeg28-Nov-2017ol-RuCo-2215García Muelas, Rodrigovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---428.78133554; eV
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