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Browsing by Subject Zirconium

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Showing results 1 to 20 of 37  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Dec-2020adduct_Zr-OH-HP-H2OSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2045.34378599; Eh
thumbnail.jpeg28-Dec-2020adduct_Zr-OOH-H2OSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.90521632; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OH)2-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3634.68429422; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)(OH)-Zr_monoprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80517802; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3633.36405647; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)2-Zr_diprotonatedSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3784.92140406; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OOH)(OH)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization StructureRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80230067; Eh
thumbnail.jpeg28-Dec-2020TS_H-transfer_(TS-H)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-1892.43130806; Eh
thumbnail.jpeg28-Dec-2020TS_H-transfer_(TS-Hw)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.89267991; Eh
thumbnail.jpeg28-Dec-2020TS_H2O2-activ_(TS-1)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-1968.88351325; Eh
thumbnail.jpeg28-Dec-2020TS_H2O2-activ_(TS-1w)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2045.33326034; Eh
thumbnail.jpeg31-Dec-2020TS_MPS-Zr(OO)Zr-dimerSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4303.10441391; Eh
thumbnail.jpeg31-Dec-2020TS_MPS-Zr(OOH)-monomerSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2562.19978177; Eh
thumbnail.jpeg28-Dec-2020TS_O-transfer-CyH_(TS-3C)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.07482410; Eh
thumbnail.jpeg28-Dec-2020TS_O-transfer-CyH_dimer_Zr(OO)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3867.99627137; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-carvone_1-2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2357.14385883; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-carvone_7-8Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2357.14805484; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_(TS-3B)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.09824905; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_dimer-Zr(OOH)(OH)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3944.43214264; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_protonated_(TS-2BH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.55598544; Eh
Showing results 1 to 20 of 37  next >