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Showing results 22062 to 22081 of 25648 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-Aug-2018TS_VIIBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUBP866-31g(d); sdd-1386.09725987; Eh
thumbnail.jpeg9-May-2016TS_VIIJover Modrego, JesúsGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRPBEPBE6-31+G*; SDD-895.398298016; Eh
thumbnail.jpeg29-Feb-2016TSa-cisGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization StructureRB97D36-311G**-1998.45498491; Eh
thumbnail.jpeg29-Feb-2016TSa-cis-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1998.51891440; Eh
thumbnail.jpeg29-Feb-2016TSa-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1998.44602304; Eh
thumbnail.jpeg29-Feb-2016TSa-trans-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1998.50845453; Eh
Login required30-Aug-2019TSadductMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-311G** GEN-1590.17720908; Eh
Login required30-Aug-2019TSadductCuMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-311G** GEN-1412.37641201; Eh
thumbnail.jpeg29-Feb-2016TSb-cisGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1998.44945781; Eh
thumbnail.jpeg29-Feb-2016TSb-cis-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1998.51098407; Eh
thumbnail.jpeg29-Feb-2016TSb-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1998.45971162; Eh
thumbnail.jpeg29-Feb-2016TSb-trans-solvGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1998.52307805; Eh
thumbnail.jpeg22-Feb-2020TScisVI_VIIGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-3060.27969006; Eh
thumbnail.jpeg22-Feb-2020TScisVI_VII_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-3061.1834449; Eh
thumbnail.jpeg22-Feb-2020TScisXVIII_XIXGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-2981.42369636; Eh
thumbnail.jpeg22-Feb-2020TScisXVIII_XIX_sp_basissetGarcía, CristinaGaussian; 09Single point StructureRB3LYPGENECP-2982.3062292; Eh
Login required30-Aug-2019TSCuadductMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-311G** GEN-835.678594430; Eh
Login required30-Aug-2019TSdirectransCuFBPMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-311G** GEN-1362.85085869; Eh
Login required30-Aug-2019TSdirectransCuPCsMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-311G** GEN-1262.80245091; Eh
Login required30-Aug-2019TSdirecttransCuPMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-311G** GEN-1242.97784276; Eh